9.04.9
S udy o G aphene Oxide and
Sil e Nanowi es In e ac ions and
I s Associa ion wi h
Elec omagne ic Shielding
E ec i eness
Mila Milenko ić, Wa da Saeed, Muhammad Yasi , Dusan S edoje ić, Milica Budimi ,
Andjela S e ano ić, Danica Bajuk-Bogdano ić and S e lana Jo ano ić
A icle
h ps://doi.o g/10.3390/ijms252413401
Ci a ion: Milenko i´c, M.; Saeed, W.;
Yasi , M.; S edoje i´c, D.; Budimi , M.;
S e ano i´c, A.; Bajuk-Bogdano i´c, D.;
Jo ano i´c, S. S udy o G aphene
Oxide and Sil e Nanowi es
In e ac ions and I s Associa ion wi h
Elec omagne ic Shielding
E ec i eness. In . J. Mol. Sci. 2024,25,
13401. h ps://doi.o g/10.3390/
ijms252413401
Academic Edi o : Ch is ian Julien
Recei ed: 16 No embe 2024
Re ised: 8 Decembe 2024
Accep ed: 9 Decembe 2024
Published: 13 Decembe 2024
Copy igh : © 2024 by he au ho s.
Licensee MDPI, Basel, Swi ze land.
This a icle is an open access a icle
dis ibu ed unde he e ms and
condi ions o he C ea i e Commons
A ibu ion (CC BY) license (h ps://
c ea i ecommons.o g/licenses/by/
4.0/).
A icle
S udy o G aphene Oxide and Sil e Nanowi es In e ac ions and
I s Associa ion wi h Elec omagne ic Shielding E ec i eness
Mila Milenko i´c 1, Wa da Saeed 2, Muhammad Yasi 2,* , Dusan S edoje i´c 1, Milica Budimi 1,
Andjela S e ano i´c 1, Danica Bajuk-Bogdano i´c 3and S e lana Jo ano i´c 1,*
1Vinˇca Ins i u e o Nuclea Sciences-Na ional Ins i u e o he Republic o Se bia, Uni e si y o Belg ade,
Mike Pe o i´ca Alasa 12-14, Vinˇca, 11351 Belg ade, Se bia; [email p o ec ed] (M.M.);
[email p o ec ed] (D.S.); [email p o ec ed] (M.B.)
2Di ision o Mic o obo ics and Con ol Enginee ing, Depa men o Compu ing Science, Ca l on Ossie zky
Uni e si ä Oldenbu g, 26129 Oldenbu g, Ge many; [email p o ec ed]
3Facul y o Physical Chemis y, Uni e si y o Belg ade, S uden ski g 12-16, 11158 Belg ade, Se bia;
[email p o ec ed]
*Co espondence: [email p o ec ed] (M.Y.); [email p o ec ed] (S.J.)
Abs ac : Technological de elopmen has led o he need o ma e ials able o block elec omagne ic
wa es (EMWs) emi ed om a ious de ices. EMWs could nega i ely a ec he wo king pe o mance
and li e ime o mul iple ins umen s and measu ing de ices. New EMW shielding ma e ials a e being
de eloped, while among nanoma e ials, g aphene-based composi es ha e shown p omising ea u es.
He ein, we ha e p oduced g aphene oxide (GO), sil e nanowi es (AgNWs) composi es, by a ying
he mass a ios o each componen . UV-Vis, in a ed, Raman spec oscopies, and he mog a ime ic
analysis p o ed he es ablishmen o he in e ac ions be ween hem. Fo he i s ime, he s eng h
and he na u e o he in e ac ion be ween GO shee s wi h a ious le els o oxida ion and AgNWs we e
in es iga ed using densi y unc ion heo y (DFT). The in e ac ion ene gy be ween ideal g aphene and
AgNWs was calcula ed o be
−
48.9 kcal/mol, while o AgNWs and GO, his ene gy is almos doubled
a
−
81.9 kcal/mol. The DFT esul s con i med he in e acial pola iza ion a he he e oin e ace ia
cha ge ans e and accumula ion a he in e ace, imp o ing he e icacy o EMW shielding. Ou
esul s indica ed ha AgNWs c ea e a compac complex wi h GO due o cha ge ans e be ween
hem. Cha ge edis ibu ions in GO-AgNWs composi es esul ed in an imp o ed abili y o he
composi e o block EMWs compa ed o GO alone.
Keywo ds: g aphene; sil e nanowi es; densi y unc ional heo y; elec omagne ic shielding
1. In oduc ion
Elec onic de ices emi elec omagne ic wa es (EMWs), which in e e e wi h elec-
onics due o he in e ac ions o elec ons in me al conduc o s wi h he elec ic ield o
adia ion. Elec omagne ic in e e ences (EMIs) can cause elec onic de ices o mal unc ion
and leak in o ma ion [
1
]. Thus, shielding ma e ials a e equi ed o bo h elec onics and
adia ion sou ces.
The shielding e ec i eness (SE) o ma e ial is exp essed as he loss o powe due o he
in e ac ion o he inciden wa e wi h he ma e ial. Powe loss is measu ed in decibels (dB)
and is e e ed o as o al shielding e ec i eness. The loss can be due o he abso p ion and
is e e ed o as a dissipa ion loss (SEA) o due o he e lec ion, known as a e lec ion loss
(SE
R
) [
1
]. A o al shielding e ec i eness o 20 dB is equi alen o blocking 99% o inciden
EMWs, and i is he minimum needed o comme cial applica ions [2].
Nowadays, he mos commonly used ma e ials o EMI shielding can be di ided in o
h ee g oups: me als [
3
], polyme s [
4
], and ino ganic non-me allic ma e ials [
5
]. Me als a e
conduc i e bu ha e a hea y weigh , low lexibili y, high cos , and a e co osi e. A possible
solu ion is making me al in he o m o ilms, o me allic wi es [
6
,
7
], o applying hem as a
In . J. Mol. Sci. 2024,25, 13401. h ps://doi.o g/10.3390/ijms252413401 h ps://www.mdpi.com/jou nal/ijms
In . J. Mol. Sci. 2024,25, 13401 2 o 18
conduc i e ille in composi es. The ad an ages o polyme s a e hei non-co osi e na u e
and adjus able densi y. Bo h conduc i e polyme s and non-conduc i e polyme s wi h
conduc i e ille s a e being de eloped. As a ile , conduc i e polyme s, me al nanopa icles,
ca bon nanos uc u es [
5
,
8
,
9
], ca bon ae ogel [
10
,
11
], and ca bon ibe [
12
] a e s udied.
Howe e , polyme s ace se e al di icul ies, including p ecise con ol o e he shape
and cha ac e is ics, good ille dispe sion, and polyme –polyme in e ac ion. The e o e,
ino ganic non-me allic ma e ials wi h he a o emen ioned bene i s and no clea d awbacks
ha e been ex ensi ely esea ched. Ca bon-based and ce amic ma e ials make up he
majo i y o i . Ca bon-based ma e ials include ca bon ibe [
13
], ca bon nano ubes [
13
,
14
],
g aphene [2,15,16], MXene [17], and o he s.
Demand o hinne , ligh e , and mo e lexible EMI shielding ma e ials is inc eas-
ing, a o ing ca bon nanoma e ials [
18
]. G aphene possesses ema kable p ope ies such
as high elec ical conduc i i y (10
4
–10
5
S m
−1
), good lexibili y, chemical ine ness, me-
chanical s eng h, excellen elec on mobili y (~15,000 cm
2
V
−1
s
−1
), unable elec ical
p ope y
[19–21]
, and g ea hea conduc i i y (~5000 Wm
−1
K
−1
) [
22
–
24
]. These ex ao -
dina y p ope ies make g aphene a good candida e o EMI shielding in a ious elec on-
ics [5,25–27].
Single-laye g aphene p oduced using chemical apo deposi ion showed an EMI
SETo 2.27 dB, whe e he main shielding mechanism was abso p ion [4]. The p epa a ion
o g aphene oxide (GO), using a modi ied Humme ’s me hod ollowed by he educ ion
( GO), is one o he mos common p epa a ion me hods o g aphene. Wen e al. epo ed
he shielding e ec i eness o g aphene/pa a in wax composi es o be highe han 20 dB,
wi h 20 w .% o g aphene [
28
]. In ano he s udy, Chen e al. p epa ed g aphene/epoxy
composi es and ob ained a shielding e ec i eness o 21 dB o he 15 w .% loading o
g aphene [
29
]. Combining g aphene wi h me al nanos uc u es, such as sil e nanowi es
(AgNWs), is one app oach o inc ease elec ical conduc i i y and EMI SE. AgNWs c e-
a e highly conduc ing composi es, such as hin ilms, sandwich s uc u es, oams, and
ibe s
[30–33].
Howe e , wi h hei high eac i i y and su ace a ea, hey oxidize and eac
wi h a mosphe ic S oxides, making hem uns able in he ai . AgNWs mus he e o e be
isola ed om con ac wi h ai o wa e [34].
In his s udy, we p epa ed GO and AgNWs composi es by changing he mass a ios
be ween he wo nanoma e ials. We in es iga ed he in e ac ion be ween hese nanoma e-
ials using UV-Vis, Raman, and in a ed spec oscopic echniques. The he mal s abili y
o composi es was s udied as well. Conside ing ha he GO and GO a e non-uni o mly
coa ed wi h hyd oxyl and epoxy g oups a he su ace, including he egions wi h no basal
g oups (ideal-like g aphene), we cons uc ed se e al GO clus e s o model he in e ac ions
wi h AgNWs. Fo he i s ime, heo e ical modeling o in e ac ions be ween he su aces o
AgNWs and GO a di e en le els o oxida ion was employed and connec ed o he abili y
o composi es o block he p opaga ion o elec omagne ic wa es a equencies in he ange
o 8–12 GHz. Namely, he e ec s o he con en o GO and AgNWs in composi e on he
shielding e ec i eness and mechanism we e in es iga ed using a ec o ne wo k analyze .
We obse ed ha he inc eased mass con en o AgNWs imp o es EMI SE. P e ious s udies
we e ocused on AgNW’s imp o emen o elec ical conduc i i y o GO-AgNWs compos-
i es, which consequen ly ampli ies he shielding e iciency o composi es [
35
–
37
]. The e o e,
we ha e examined and obse ed wo di e en nanoma e ials, hei in e ac ions, and he
e ec s o hese in e ac ions on inciden EMWs. Conside ing he esul s o expe imen al and
heo e ical s udies, we obse ed he cha ge ans e om he g aphene co e o he AgNWs,
leading o he enhancemen o EMI SE a he e oin e aces.
2. Resul s and Discussion
2.1. In es iga ion o GO-AgNWs In e ac ions
UV-Vis spec a o GO, AgNWs, and composi es a e shown in Figu e 1a,b, and in
Figu e S1 (Suppo ing In o ma ion). The main abso p ion band in he GO spec um
(Figu e 1a) is cen e ed a 234 nm while he shoulde band wi h a lowe in ensi y is a ound
In . J. Mol. Sci. 2024,25, 13401 3 o 18
310 nm. The i s one is associa ed wi h he
π→π
* elec onic ansi ion o a oma ic Csp
2
-
Csp
2
while he shoulde band is a esul o elec onic ansi ion n
→π
ansi ions o C=O
bonds. In he UV-Vis spec um o AgNWs (Figu e 1a), bands a 355 nm and 420 nm a e
obse ed. The peak a 355 nm s ems om longi udinal plasmon esonance abso p ion
while he second one s ems om ans e sal plasmon esonance abso p ion [
38
,
39
]. In
he case o GO–AgNWs 5:5 (Figu e 1b), bands a 213, 234, 355, and 410 nm a e obse ed.
While he main band assigned o sp
2
domains in he g aphene s uc u e is no shi ed, he
shoulde band is shi ed o 300 nm. In he same spec um, he band assigned o ans e sal
plasmon esonance is also shi ed o 430 nm. Fu he mo e, a new band a 213 nm is
de ec ed. The same band is e en mo e p onounced in he UV-Vis spec um o GO-AgNWs
4:6 composi e (Figu e S1, Suppo ing In o ma ion), while he la ges changes in spec a
o GO-AgNWs 3:7 (Figu e 1b) and GO-AgNWs 2:8 (Figu e S1, Suppo ing In o ma ion)
composi es showing shi o 415 and 420 nm, espec i ely, o 430 nm in he case o GO-
AgNWs 1:9 (Figu e 1b). The appea ance o a new band and he shi s in he exis ing ones
indica e he es ablishmen o in e ac ions be ween he sp
2
egion and unc ional g oups o
GO wi h he AgNW su aces.
π→π
→π
ffi
Figu e 1. UV-Vis spec a o GO and AgNWs (a), GO-AgNWs 5:5, GO-AgNWs 3:7, and GO-AgNWs
1:9 (b).
The mal s abili y and he e iciency o he educ ion eac ion a e in es iga ed using
TGA. These esul s a e p esen ed in Figu e 2 o GO-AgNWs 5:5, GO-AgNWs 3:7, and GO-
AgNWs 1:9 composi es, as well as o educed o ms. In Figu e S2 (Suppo ing In o ma ion),
he mog ams o GO-AgNWs 4:6 and GO-AgNWs 2:8 a e displayed. All oxidized o ms
o GO-AgNWs show simila ends, wi h wo deg ada ion s eps, i s in he ange up o
130
◦
C and second be ween 130
◦
C and 250
◦
C (black cu es in Figu es 2and S2, Suppo ing
In o ma ion). A empe a u es abo e 250
◦
C, he weigh loss is g adual. The i s s ep is
assigned o he e apo a ion o physically adso bed wa e [
40
], while he second weigh
loss is a ibu ed o he py olysis o oxygen-con aining unc ional g oups and he o ma ion
o CO2and H2O as main decomposi ion p oduc s [41].
Reduced composi es ( GO-AgNWs) show imp o ed he mal s abili y wi h he educed
o al weigh loss om 4.37 w % as measu ed o GO-AgNWs 1:9 and GO-AgNWs 1:9 up
o 18.64 w % which is calcula ed o GO-AgNWs 5:5 and GO-AgNWs 5:5.
P esen ed TGA esul s indica e ha he selec ed educ ion p ocedu e emo es pa ially
oxygen-con aining unc ional g oups om GO in composi es and imp o es he he mal
s abili y o ma e ials.
In . J. Mol. Sci. 2024,25, 13401 4 o 18
− −
−
− − −
Figu e 2. The mog ams o GO-AgNWs 5:5 and GO-AgNWs 5:5 (a), GO-AgNWs 3:7 and GO-
AgNWs 3:7 (b), and GO-AgNWs 1:9 and GO-AgNWs 1:9 (c).
FTIR spec oscopy was used o iden i y he unc ional g oups o GO, GO, and he GO-
AgNWs composi es. The esul s a e p esen ed in Figu es 3and S3, Suppo ing In o ma ion.
− −
−
− − −
Figu e 3. FTIR spec a o GO, GO, GO-AgNWs 5:5, GO-AgNWs 5:5, GO-AgNWs 3:7, GO-AgNWs
3:7, GO-AgNWs 1:9, and GO-AgNWs 1:9.
All non- educed samples exhibi peaks a ound 3270 cm
−1
and 3705 cm
−1
, co espond-
ing o he O-H s e ching ib a ion [
42
,
43
]. These peaks a e mos p ominen and clea ly
de ined in he GO sample. The peak a 1713 cm
−1
is a ibu ed o C=O s e ching ib a ions,
while he peaks a 1580 cm
−1
, 1220 cm
−1
, and 1040 cm
−1
co espond o C=C and C-O-C
bonds, espec i ely [
44
,
45
]. A e he educ ion in GO o GO, he O-H and C=O peaks be-
come almos unno iceable, indica ing he emo al o oxygen-con aining unc ional g oups.
In addi ion, all co esponding peaks in GO exhibi signi ican ly lowe in ensi ies han
GO, con i ming success ul educ ion. Fo GO-AgNWs composi es (Figu e 3), sligh peak
shi s and educed in ensi ies a e no iced, sugges ing he es ablishmen o he in e ac ions
be ween GO and AgNWs. In he composi es wi h highe AgNW con en (Figu e 3, GO-
AgNWs 3:7, GO-AgNWs 3:7, GO-AgNWs 1:9, and GO-AgNWs 1:9), he band assigned o
In . J. Mol. Sci. 2024,25, 13401 5 o 18
O-H (a ound 3705 cm
−1
) is s ill isible bu wi h lowe ed in ensi y. In con as , he bands
assigned o C=O and C-O bonds a e diminished, sugges ing bo h he educ ion in he
sample and he success ul es ablishmen o in e ac ions be ween GO and AgNW.
Raman spec a o all composi es a e p esen ed in Figu es 4and S4, Suppo ing In o -
ma ion. All spec a show bands a ound 1350 cm
−1
which is assigned o inhe en de ec
o diso de in sp
2
domains o g aphene shee s and a 1596 cm
−1
which is a so-called G
o g aphi ic band associa ed wi h he phonon ib a ion o sp
2
egion wi h E
2g
symme-
y [
46
,
47
]. Bo h D and G bands o composi es a e edshi ed compa ed o GO and GO
(Table S1, Suppo ing In o ma ion), which was p e iously assigned o AgNWs adhesion
o g aphene lakes [
48
]. The lowe ing I
D
/I
G
a io is p opo ional o AgNWs con en , and
hese esul s could be explained as he co ec ion o “healing” o inhe en de ec s [48,49].
−
−
−
−
−
−
Figu e 4. Raman spec a o GO, GO-AgNWs 5:5, GO-AgNWs 3:7, GO-AgNWs 1:9, (a) GO, GO-
AgNWs 5:5, GO-AgNWs 3:7, and GO-AgNWs 1:9 (b).
Bands be ween 2700 and 3200 cm
−1
a e also ela ed o g aphene-like s uc u es (2D
and D + G bands). Addi ional bands we e obse ed a 235, 663, and 1769 cm
−1
in spec a
o GO-AgNWs 3:7, GO-AgNWs 2:8, and GO-AgNWs 1:9 composi es (Figu es 4a and S4,
Suppo ing In o ma ion), as well as in he Raman spec a o he same composi e a e
educ ion (Figu e 4b). The band a 235 cm
−1
s ems om Ag–O s e ching ib a ion [
50
]. I
indica es ha he PVP molecule is coo dina ely bonded o he a om o Ag a he nanowi e’s
su ace, and he nonbonding elec ons o he O a om in ca bonyl unc ional g oups a e
dona ing he elec on pai [51]. In he spec a o composi es GO-AgNWs 5:5, GO-AgNWs
4:6, and GO-AgNWs 3:7, bands cha ac e is ic o AgNWs a e no obse ed; i can be
concluded ha hei su ace is igh ly co e ed wi h GO shee s.
Expe imen al s udies (UV-Vis, FTIR, and Raman spec a, Figu es 1,3and 4) p o ed
ha GO and AgNWs c ea e su ace in e ac ions. We used DFT o closely unde s and he
na u e o he in e ac ion be ween GO shee s, bo h sp
2
egion and unc ional g oups wi h
AgNWs, and a eas o GO su ace ha a e engaged in he in e ac ion wi h edges and ips
o AgNWs.
2.2. Theo e ical In es iga ion o GO-AgNWs In e ac ions
Fi s , he op imized s uc u e o he Ag
30
clus e is p esen ed in Figu e 5a (side and
op iews). The Ag
30
clus e consis s o i e consecu i e pen agonal ings wi h i e sil e
a oms placed be ween hese ings along he cen al C
5
-axis o symme y. This implies ha
one sil e a om is p essed in o he clus e , and he o he s ays ou (Figu e 5). In e a omic
dis ances be ween sil e a oms a y om 2.78 o 3.00 Å depending on he posi ion in he
In . J. Mol. Sci. 2024,25, 13401 6 o 18
clus e . The dis ance be ween successi e pen agons is abou 3 Å, while hei hickness is
4.4 Å (0.44 nm) as indica e wi h a ed a ow (Figu e 5c). I has been shown ha {100} ends
o sil e nanowi es a e mo e eac i e han hei {111} ace s [52].
⁻
− − ⁻
ff
Figu e 5. The op imized s uc u e (a), na u al bond o bi al (NBO) cha ges (b), he molecula elec o-
s a ic po en ials (MEP) (c), and he o al densi y o s a es o he Ag30 clus e (d). G een and ma oon
deno e posi i e and nega i e egions o he wa e unc ion.
Acco ding o he NBO cha ge analysis, he sil e a oms in he clus e ’s in e io
a e nega i ely cha ged, whe eas hose on he clus e ’s ex e io a e posi i ely cha ged
(Figu e 5b). The excep ion is he sil e a om ha s icks ou and is almos neu al. While he
posi i e cha ges o sil e a oms a he su ace a y om +0.22 o +0.30 e
−
, hose bu ied
inside he clus e a e much mo e nega i e, spanning om
−
1.40 o
−
1.72 e
−
. On he
o he hand, Figu e 5c combines a ious colo s o ep esen di e en MEP alues. Red and
blue ep esen he elec on- ich (nega i e) and elec on-de icien (posi i e) pa s o he
In . J. Mol. Sci. 2024,25, 13401 7 o 18
molecules, espec i ely, while g een deno es a eas wi h ze o po en ial. The MEP shows
ha he elec oposi i e egions a e a he edges o he clus e (blue), while he nega i e
pa s a e wi hin he clus e ( ed), which is consis en wi h he NBO alues. In addi ion, he
MEP e eals elec o-nega i e egions ha su ound he {100} su aces.
The compu ed elec onic s uc u e o he Ag
30
clus e illus a ed h ough he densi y
o s a e diag am indica es he me allic p ope y o AgNW (Figu e 5d). The elec onic
s a es nea he Fe mi le el depic ed ia FMO’s wa e- unc ions may sugges a smoo h
conduc i i y o AgNW.
To model an ideal g aphene su ace, he C
40
H
16
clus e was cons uc ed. To mimic he
su ace o g aphene-oxide o educed g aphene-oxide, co e ed wi h epoxy and hyd oxy
g oups, di e en molecula sys ems we e employed, such as C
40
H
16
O
n
and C
40
H
16
(OH)
n
(n = 1–4), espec i ely. In addi ion, he C
40
H
16
O
2
(OH)
2
clus e was u ilized o desc ibe he
GO su ace illed wi h bo h epoxy and hyd oxyl g oups.
To es ima e he binding s eng h be ween AgNW, modeled using he Ag
30
clus e ,
and p is ine g aphene, as well as GO/ GO, we gene a ed a ious Ag
30
@C
40
H
16
(O)
n
(OH)
n
adduc s and eop imized hem by p ese ing he Ag
30
s uc u e. The op imized s uc u es
o hese adduc s a e p esen ed in Figu e 6. The sho dis ances be ween oxygen a oms om
epoxy and hyd oxyl g oups and Ag a oms (<2.5 Å) indica e s ong in e ac ions, acco ding
o Dannenbe g e al. [
53
]. The in e plane dis ance o 3.2 Å wi hin he Ag
30
@C
40
H
16
adduc
is ypical o s acking in e ac ions, sugges ing he dispe sion na u e o he in e ac ions
(Figu e 6a). On he o he side, geome ical pa ame e s in Ag
30
@C
40
H
16
(O)
n
(OH)
n
s uc-
u es, wi h sho O
···
Ag dis ances, poin o he elec os a ic and dispe sion na u e o
bonding (Figu e 6b–d).
Figu e 6. The op imized s uc u es o Ag
30
@C
40
H
16
(a), Ag
30
@C
40
H
16
O
4
(b), Ag
30
@C
40
H
16
(OH)
4
(c),
and Ag
30
@C
40
H
16
O
2
(OH)
2
(d) adduc s as calcula ed a he B3LYP-D3/6-31G(d,p)/LANL2DZ le el.
The in e ac ion ene gies, which ep esen in e acial bonding be ween he Ag
30
clus-
e and a ious G- and GO/GO-based sys ems, a e calcula ed wi h he inclusion o
G imme’s dispe sion co ec ion (GD3). The coun e poise co ec ion is used o emo e
he BSSE. All hese ene gy alues a e lis ed in Table 1. The compu ed in e ac ion alue
o
−
48.9 kcal/mol in he Ag
30
@C
40
H
16
adduc sugges s ha he e would be signi ican
nonco alen binding be ween p is ine g aphene and AgNW. Since he C
40
H
16
clus e has
i e condensed C
6
- ings along he C
2
-axis o symme y, o e lapping wi h ou Ag
4
used
ings o he Ag
30
clus e , i could be oughly es ima ed ha he in e ac ion pe C
6
- ing is
−
9.78 kcal/mol. Fo compa ison, he ene gy o s acking in e ac ion be ween wo benzene
ings is
−
2.78 kcal/mol [
54
]. On he o he hand, including epoxy g oups in g aphene leads
o a signi ican ise in in e ac ion (binding) ene gy in Ag
30
@C
40
H
16
O
n
adduc s, eaching
−
92.9 kcal/mol o Ag
30
@C
40
H
16
O
4
. The dispe sion ene gy loss caused by an in e plane
dig ession om 3.20 o 3.80 Å is compensa ed by s ong (Ag
···
O) elec os a ic in e ac ions
In . J. Mol. Sci. 2024,25, 13401 8 o 18
(Figu e 6b). Conside ing he Ag
30
@C
40
H
16
(OH)
n
adduc s, i can be seen ha he dan-
gling OH g oups in e ac wi h Ag a oms less s ongly, which is e lec ed h ough longe
Ag
···
O dis ances (Figu e 6c). Including h ee OH g oups in o he g aphene co e o e comes
he ene gy loss, impac ed by la ge in e plane dis ance (~4.0 Å). The Ag
30
@C
40
H
16
(OH)
4
adduc has he s onges binding ene gy be ween agmen s, which is de e mined o be
−
75.1 kcal/mol (Table 1). The C
40
H
16
O
2
(OH)
2
clus e is c ea ed o mo e closely esemble
he GO su ace coa ed wi h epoxy and hyd oxyl g oups. The in e ac ion ene gy be ween
Ag
30
and C
40
H
16
O
2
(OH)
2
agmen s is calcula ed o be
−
81.9 kcal/mol, which is he alue
in be ween hose calcula ed o he Ag
30
@C
40
H
16
O
4
and Ag
30
@C
40
H
16
(OH)
4
adduc s. All
hese indings indica e ha AgNW binds o he GO/ GO su ace mo e i mly han i does
o he ideal g aphene su ace.
Table 1. The in e ac ion ene gies (kcal/mol) in a ious AgNW/G/GO/ GO adduc s, all calcula ed a
he B3LYP-D3//HF/6-31G(d,p)/LANL2DZ le el. Ene gy alues a e co ec ed o BSSE.
Species In e ac ion Ene gy (kcal/mol)
B3LYP-D3 HF
Ideal g aphene
Ag30@C40H16 −48.9 31.8
GO wi h epoxy g oups
Ag30@C40H16O−49.4 −6.6
Ag30@C40H16O2−60.6 −35.9
Ag30@C40H16O3−77.7 −71.3
Ag30@C40H16O4−92.9 −101.9
GO wi h hyd oxy g oups
Ag30@C40H16(OH) −42.5 -
Ag30@C40H16(OH)2−46.6 −14.3
Ag30@C40H16(OH)3−58.1 −39.4
Ag30@C40H16(OH)4−75.1 −68.6
GO wi h epoxy and hyd oxyl g oups
Ag30@C40H16O2(OH)2−81.9 −80.0
The in e ac ion ene gies we e also calcula ed a he Ha ee–Fock (HF) le el, which
does no accoun o he elec on co ela ions. The con ibu ion o he dispe sion in e ac ion
based on he di e ence be ween he B3LYP-D3 and HF ene gies was es ima ed (Table 1).
I can be obse ed ha in he Ag
30
@C
40
H
16
sys em, he dispe sion in e ac ions a e he
dominan binding o ces. On he o he hand, in bo h sys ems con aining oxygen species,
he elec os a ic in e ac ions p e ail by inc easing he numbe o epoxy/hyd oxy g oups.
Fo he Ag
30
@C
40
H
16
O
2
(OH)
2
complex, a sligh ly s onge in e ac ion ene gy using he
B3LYP-D3 me hod was ob ained as compa ed o he pu e HF which indica es a dominan
elec os a ic con ibu ion o he o e all binding.
Acco ding o ze a po en ial analysis, g aphene oxide ma e ials a e nega i ely cha ged
h ough a wide pH ange [
55
]. The edge phenolic hyd oxyl and ca boxyl g oups con ibu e
mo e o he nega i e cha ge han he basal-plane hyd oxyl and epoxy g oups, acco ding
o FT-IR and UV-VIS spec oscopic in es iga ions [
55
]. Thus, we in oduced one o wo
nega i e cha ges in o he g aphene co e ia ca boxyl and edge phenolic hyd oxyl g oups o
es ima e cha ge ans e beha io wi hin Ag
30
/GO/ GO composi es. Mulliken (Q
Mulliken
)
and na u al bond o bi al (Q
NBO
) analyses a e pe o med, and he esul s a e lis ed in
Table 2. The da a indica e cha ge ans e s om he g aphene co e o he Ag
30
clus e
conside ing mono- and di-anionic p is ine g aphene. Acco ding o he Q
NBO
analysis on
[Ag
30
@C
40
H
15
-COO]
−
and [Ag
30
@C
40
H
15
-COO-O]
2−
adduc s, he Ag
30
accep s elec on
densi ies o
−
0.59 and
−
0.67 e
−
, espec i ely. Fo GO/GO illed wi h epoxy g oups, he
successi e in oduc ion o each epoxy g oup causes a educ ion in elec on ans e o
he Ag30 clus e , making i e en mo e posi i ely cha ged in [Ag30@C40H15O3(O4)-COO]−
sys ems (Table 2). Such a end is less p onounced in GO/GO wi h hyd oxyl g oups. On
he o he hand, he Ag
30
accep s elec on densi ies om GO/GO, anging om
−
0.07 o
In . J. Mol. Sci. 2024,25, 13401 15 o 18
mic owa e e lec ions occu a he MUT in e ace. Measu emen con igu a ions include
h u (emp y s uc u e), e e ence (aluminum), and GO-based samples. Samples a e inse ed
be ween wo cellulose shee s wi h 90
µ
m hickness. A con en ional sho -open-load- h u
(SOLT) coaxial calib a ion is applied a he ou pu s o he coaxial cables using an An i su
®
TOSLKFOA-43.5 e e ence K-coaxial calib a ion ki (An i su, Kanagawa P e ec u e, Japan).
An ampli ude no maliza ion o he h u connec ion (di ec connec ion o he coaxial ape -
u es) is conside ed o emo e esidual sys ema ic e o s.
To es ima e he shielding e ec i eness o GO and GO-AgNWs composi es, Equa-
ions (3)–(5) we e used [77]:
SET=−S21 dB (3)
SER=−10log(1 −|S11|2) (4)
SEA=−10log(|S21|2/(1 −|S11|2)) (5)
whe e SE
T
is he shielding e ec i eness due o ansmission; SE
A
is he esul o EMW
dissipa ion; SE
R
is due o he wa e e lec ion (SE
R
); S
11
is he e lec ion coe icien , and S
21
is he ansmission coe icien . A ec o ne wo k analyze was used o measu e S
11
and
S21 coe icien s.
Elec ical esis i i y was measu ed using a 4-poin p obe Jandel RM3000+ (Leigh on
Buzza d, UK) es uni . The dis ance be ween p obes is 1 mm. The samples o GO-AgNWs
composi es we e analyzed a 3 di e en loca ions, and he a e age alues we e calcula ed.
4. Conclusions
Composi es based on GO and AgNWs a e p oduced in di e en mass a ios o each
componen . The in e ac ion be ween he wo di e en nanoma e ials is s udied using
expe imen al (Raman, UV-Vis, FTIR, and TGA) and heo e ical app oaches (DFT). By
analyzing he Mulliken and NBO a omic cha ges, as well as MEPs, i is e ealed ha
cha ge ans e occu s om GO o AgNWs, esul ing in he edis ibu ion o cha ges ac oss
he in e ace. As a esul , a conduc i e ne wo k is c ea ed, imp o ing he EMI shielding
p ope ies. Ou esul s con i m he es ablishmen o elec on ans e be ween GO and
AgNWs, leading o an imp o emen o he shielding e ec i eness o he composi es.
Supplemen a y Ma e ials: The suppo ing in o ma ion can be downloaded a : h ps://www.mdpi.
com/a icle/10.3390/ijms252413401/s1.
Au ho Con ibu ions: Concep ualiza ion, S.J. and M.Y.; alida ion, W.S., M.M., D.S., D.B.-B., M.B.,
and A.S.; in es iga ion, W.S., M.M., D.B.-B., D.S., and A.S.; esou ces, S.J. and M.Y.; w i ing—o iginal
d a p epa a ion, M.M., M.B., D.S., and S.J.; w i ing— e iew and edi ing, S.J. and M.Y.; supe ision,
S.J. and M.Y.; p ojec adminis a ion, S.J.; unding acquisi ion, S.J. All au ho s ha e ead and ag eed
o he published e sion o he manusc ip .
Funding: This esea ch was suppo ed by he Eu opean Union’s Ho izon Eu ope Coo dina ion and
Suppo Ac ions p og am unde g an ag eemen No 101079151—G InShield. M.M., M.B., D.S., S.J.,
and D.B.-B. hank he Minis y o Educa ion, Science, and Technological De elopmen o he Republic
o Se bia (g an numbe 451–03–66/2024–03/200017, 451–03–66/2024–03/200146).
Ins i u ional Re iew Boa d S a emen : No applicable.
In o med Consen S a emen : No applicable.
Da a A ailabili y S a emen : Da ase s analyzed in he cu en s udy a e a ailable in he Zenodo
eposi o y (h ps://doi.o g/10.5281/zenodo.14173026).
Con lic s o In e es : The au ho s decla e no con lic s o in e es .
Re e ences
1. Chung, D.D.L. Ma e ials o elec omagne ic in e e ence shielding. Ma e . Chem. Phys. 2020,255, 123587. [C ossRe ]
2.
Jo ano i´c, S.; Huski´c, M.; Kepi´c, D.; Yasi , M.; Haddadi, K. A e iew on g aphene and g aphene composi es o applica ion in
elec omagne ic shielding. G aphene 2D Ma e . 2023,8, 59–80. [C ossRe ]
In . J. Mol. Sci. 2024,25, 13401 16 o 18
3.
Ki u , J.; Desai, B.; Chaudha i, R.; Loha ka , P. A compa a i e s udy o EMI shielding e ec i eness o me als, me al coa ings and
ca bon-based ma e ials. IOP Con . Se . Ma e . Sci. Eng. 2020,810, 012019. [C ossRe ]
4.
K uželák, J.; K asniˇcáko á, A.; Hložeko á, K.; Hudec, I. P og ess in polyme s and polyme composi es used as e icien ma e ials
o EMI shielding. Nanoscale Ad . 2021,3, 123–172. [C ossRe ]
5.
Chen, Y.; Li, J.; Li, T.; Zhang, L.; Meng, F. Recen ad ances in g aphene-based ilms o elec omagne ic in e e ence shielding:
Re iew and u u e p ospec s. Ca bon 2021,180, 163–184. [C ossRe ]
6.
Shi, K.; Su, J.; Hu, K.; Liang, H. High-pe o mance coppe mesh o op ically anspa en elec omagne ic in e e ence shielding. J.
Ma e . Sci. Ma e . Elec on. 2020,31, 11646–11653. [C ossRe ]
7.
Cho, E.-H.; Hwang, J.; Kim, J.; Lee, J.; Kwak, C.; Lee, C.S. Low- isibili y pa e ning o anspa en conduc i e sil e -nanowi e
ilms. Op . Exp ess 2015,23, 26095–26103. [C ossRe ]
8.
Liu, Z.; Bai, G.; Huang, Y.; Li, F.; Ma, Y.; Guo, T.; He, X.; Lin, X.; Gao, H.; Chen, Y. Mic owa e Abso p ion o Single-Walled Ca bon
Nano ubes/Soluble C oss-Linked Polyu e hane Composi es. J. Phys. Chem. C 2007,111, 13696–13700. [C ossRe ]
9.
Chen, J.; Teng, Z.; Zhao, Y.; Liu, W. Elec omagne ic in e e ence shielding p ope ies o wood–plas ic composi es illed wi h
g aphene deco a ed ca bon ibe . Polym. Compos. 2018,39, 2110–2116. [C ossRe ]
10.
Li, X.; Zhu, L.; Kasuga, T.; Nogi, M.; Koga, H. F equency- unable and abso p ion/ ansmission-swi chable mic owa e abso be
based on a chi in-nano ibe -de i ed elas ic ca bon ae ogel. Chem. Eng. J. 2023,469, 144010. [C ossRe ]
11.
Li, X.; Zhu, L.; Kasuga, T.; Nogi, M.; Koga, H. Chi in-de i ed-ca bon nano ib ous ae ogel wi h aniso opic po ous channels and
de ec i e ca bon s uc u es o s ong mic owa e abso p ion. Chem. Eng. J. 2022,450, 137943. [C ossRe ]
12.
Li, X.; Zhu, Y.; Liu, X.; Bin Xu, B.; Ni, Q. A b oadband and unable mic owa e abso p ion echnology enabled by VGCFs/PDMS-EP
shape memo y composi es. Compos. S uc . 2020,238, 111954. [C ossRe ]
13.
Ye, X.; Chen, Z.; Li, M.; Wang, T.; Wu, C.; Zhang, J.; Zhou, Q.; Liu, H.; Cui, S. Hollow SiC oam wi h a double in e connec ed
ne wo k o supe io mic owa e abso p ion abili y. J. Alloys Compd. 2020,817, 153276. [C ossRe ]
14.
Hu, P.; Lyu, J.; Fu, C.; Gong, W.-B.; Liao, J.; Lu, W.; Chen, Y.; Zhang, X. Mul i unc ional A amid Nano ibe /Ca bon Nano ube
Hyb id Ae ogel Films. ACS Nano 2020,14, 688–697. [C ossRe ]
15.
Das, P.; Deogha e, A.B.; Ranjan Mai y, S. Explo ing he Po en ial o G aphene as an EMI Shielding Ma e ial—An O e iew. Ma e .
Today P oc. 2020,22, 1737–1744. [C ossRe ]
16.
Cao, M.-S.; Wang, X.-X.; Cao, W.-Q.; Yuan, J. Ul a hin g aphene: Elec ical p ope ies and highly e icien elec omagne ic
in e e ence shielding. J. Ma e . Chem. C 2015,3, 6589–6599. [C ossRe ]
17.
Liu, J.; Zhang, H.-B.; Sun, R.; Liu, Y.; Liu, Z.; Zhou, A.; Yu, Z.-Z. Hyd ophobic, Flexible, and Ligh weigh MXene Foams o
High-Pe o mance Elec omagne ic-In e e ence Shielding. Ad . Ma e . 2017,29, 1702367. [C ossRe ]
18.
Jia, L.-C.; Yan, D.-X.; Liu, X.; Ma, R.; Wu, H.-Y.; Li, Z.-M. Highly E icien and Reliable T anspa en Elec omagne ic In e e ence
Shielding Film. ACS Appl. Ma e . In e aces 2018,10, 11941–11949. [C ossRe ] [PubMed]
19.
Yasi , M.; Sa i, P. Dynamically Tunable Phase Shi e wi h Comme cial G aphene Nanopla ele s. Mic omachines 2020,11, 600.
[C ossRe ] [PubMed]
20.
Yasi , M.; Bozzi, M.; Pe eg ini, L.; Bis a elli, S.; Ca aldo, A.; Bellucci, S. Highly Tunable and La ge Bandwid h A enua o Based on
Few-Laye G aphene. In P oceedings o he 2017 IEEE MTT-S In e na ional Mic owa e Wo kshop Se ies on Ad anced Ma e ials
and P ocesses o RF and THz Applica ions (IMWS-AMP), Pa ia, I aly, 20–22 Sep embe 2017; pp. 1–3. [C ossRe ]
21.
Yasi , M.; Bozzi, M.; Pe eg ini, L.; Bis a elli, S.; Ca aldo, A.; Bellucci, S. Inno a i e Tunable Mic os ip A enua o s Based on
Few-Laye G aphene Flakes. In P oceedings o he 2016 16 h Medi e anean Mic owa e Symposium (MMS), Abu Dhabi, Uni ed
A ab Emi a es, 14–16 No embe 2016; pp. 1–4. [C ossRe ]
22.
Yang, G.; Li, L.; Lee, W.B.; Ng, M.C. S uc u e o g aphene and i s diso de s: A e iew. Sci. Technol. Ad . Ma e . 2018,19, 613–648.
[C ossRe ] [PubMed]
23.
Nguyen, B.; Nguyen Van, H. P omising applica ions o g aphene and g aphene-based nanos uc u es. Ad . Na . Sci. Nanosci.
Nano echnol. 2016,7, 023002. [C ossRe ]
24. Palacios, T. G aphene elec onics: Thinking ou side he silicon box. Na . Nano echnol. 2011,6, 464–465. [C ossRe ]
25.
Youse i, N.; Sun, X.; Lin, X.; Shen, X.; Jia, J.; Zhang, B.; Tang, B.; Chan, M.; Kim, J.-K. Highly aligned g aphene/polyme
nanocomposi es wi h excellen dielec ic p ope ies o high-pe o mance elec omagne ic in e e ence shielding. Ad . Ma e .
2014,26, 5480–5487. [C ossRe ] [PubMed]
26.
Yan, D.-X.; Pang, H.; Li, B.; Vaj ai, R.; Xu, L.; Ren, P.-G.; Wang, J.-H.; Li, Z.-M. S uc u ed Reduced G aphene Oxide/Polyme
Composi es o Ul a-E icien Elec omagne ic In e e ence Shielding. Ad . Func . Ma e . 2015,25, 559–566. [C ossRe ]
27.
Kleu , D.; Milenko ic, M.; Kleis -Re zow, F.V.; Sebbache, M.; Haddadi, K.; Jo ano ic, S. Mic owa e Elec omagne ic Shielding
wi h F ee-S anding Composi es Based on G aphene Oxide and Sil e Nanowi es. In P oceedings o he 2023 In e na ional
Con e ence on Manipula ion, Au oma ion and Robo ics a Small Scales (MARSS), Abu Dhabi, Uni ed A ab Emi a es, 9–13 Oc obe
2023; pp. 1–6.
28.
Wen, B.; Wang, X.X.; Cao, W.Q.; Shi, H.L.; Lu, M.M.; Wang, G.; Jin, H.B.; Wang, W.Z.; Yuan, J.; Cao, M.S. Reduced g aphene
oxides: The hinnes and mos ligh weigh ma e ials wi h highly e icien mic owa e a enua ion pe o mances o he ca bon
wo ld. Nanoscale 2014,6, 5754–5761. [C ossRe ] [PubMed]
29.
Liang, J.; Wang, Y.; Huang, Y.; Ma, Y.; Liu, Z.; Cai, J.; Zhang, C.; Gao, H.; Chen, Y. Elec omagne ic in e e ence shielding o
g aphene/epoxy composi es. Ca bon 2009,47, 922–925. [C ossRe ]
In . J. Mol. Sci. 2024,25, 13401 17 o 18
30.
Chen, C.; Zhao, Y.; Wei, W.; Tao, J.; Lei, G.; Jia, D.; Wan, M.; Li, S.; Ji, S.; Ye, C. Fab ica ion o sil e nanowi e anspa en
conduc i e ilms wi h an ul a-low haze and ul a-high uni o mi y and hei applica ion in anspa en elec onics. J. Ma e . Chem.
C2017,5, 2240–2246. [C ossRe ]
31.
Wang, P.; Jian, M.; Wu, M.; Zhang, C.; Zhou, C.; Ling, X.; Zhang, J.; Yang, L. Highly sandwich-s uc u ed sil e nanowi e hyb id
anspa en conduc i e ilms o lexible anspa en hea e applica ions. Compos. Pa A Appl. Sci. Manu . 2022,159, 106998.
[C ossRe ]
32.
Wu, C.; Fang, L.; Huang, X.; Jiang, P. Th ee-Dimensional Highly Conduc i e G aphene–Sil e Nanowi e Hyb id Foams o
Flexible and S e chable Conduc o s. ACS Appl. Ma e . In e aces 2014,6, 21026–21034. [C ossRe ] [PubMed]
33.
Qian, F.; Lan, P.C.; F eyman, M.C.; Chen, W.; Kou, T.; Olson, T.Y.; Zhu, C.; Wo sley, M.A.; Duoss, E.B.; Spadaccini, C.M.; e al.
Ul aligh Conduc i e Sil e Nanowi e Ae ogels. Nano Le . 2017,17, 7171–7176. [C ossRe ]
34.
Zhang, Y.; Bai, S.; Chen, T.; Yang, H.; Guo, X. Facile p epa a ion o lexible and highly s able g aphene oxide-sil e nanowi e
hyb id anspa en conduc i e elec ode. Ma e . Res. Exp ess 2020,7, 016413. [C ossRe ]
35.
Wang, Y.-X.; Ren, J.-Y.; Guo, Z.-J.; Li, N.; Liu, X.-J.; Hao, L.-H.; Deng, W.; Bai, H.-X.; Liang, J.-G.; Chen, Z.-C. Flexible, anspa en ,
and low- empe a u e usable elec omagne ic shielding ilm based on o hogonally a anged sil e nanowi e ne wo k/g aphene
oxide conduc i e ne wo k. Chem. Phys. Le . 2024,857, 141701. [C ossRe ]
36.
Jia, H.; Yang, X.; Kong, Q.-Q.; Xie, L.-J.; Guo, Q.-G.; Song, G.; Liang, L.-L.; Chen, J.-P.; Li, Y.; Chen, C.-M. F ee-s anding, an i-
co osion, supe lexible g aphene oxide/sil e nanowi e hin ilms o ul a-wideband elec omagne ic in e e ence shielding. J.
Ma e . Chem. A 2021,9, 1180–1191. [C ossRe ]
37.
Yang, Y.; Chen, S.; Li, W.; Li, P.; Ma, J.; Li, B.; Zhao, X.; Ju, Z.; Chang, H.; Xiao, L.; e al. Reduced G aphene Oxide Con o mally
W apped Sil e Nanowi e Ne wo ks o Flexible T anspa en Hea ing and Elec omagne ic In e e ence Shielding. ACS Nano
2020,14, 8754–8765. [C ossRe ] [PubMed]
38.
Wu, J.-T.; Lien-Chung Hsu, S.; Tsai, M.-H.; Liu, Y.-F.; Hwang, W.-S. Di ec ink-je p in ing o sil e ni a e–sil e nanowi e hyb id
inks o ab ica e sil e conduc i e lines. J. Ma e . Chem. 2012,22, 15599–15605. [C ossRe ]
39.
Gao, Y.; Jiang, P.; Song, L.; Liu, L.; Yan, X.; Zhou, Z.; Liu, D.; Wang, J.; Yuan, H.; Zhang, Z.; e al. G ow h mechanism o sil e
nanowi es syn hesized by poly inylpy olidone-assis ed polyol educ ion. J. Phys. D Appl. Phys. 2005,38, 1061. [C ossRe ]
40.
Gnana Kuma , G.; Babu, K.J.; Nahm, K.S.; Hwang, Y.J. A acile one-po g een syn hesis o educed g aphene oxide and i s
composi es o non-enzyma ic hyd ogen pe oxide senso applica ions. RSC Ad . 2014,4, 7944–7951. [C ossRe ]
41.
McAllis e , M.J.; Li, J.-L.; Adamson, D.H.; Schniepp, H.C.; Abdala, A.A.; Liu, J.; He e a-Alonso, M.; Milius, D.L.; Ca , R.;
P ud’Homme, R.K.; e al. Single Shee Func ionalized G aphene by Oxida ion and The mal Expansion o G aphi e. Chem. Ma e .
2007,19, 4396–4404. [C ossRe ]
42.
Mano a ne, C.; Rosa, S.; Ko egoda, I. XRD-HTA, UV Visible, FTIR and SEM In e p e a ion o Reduced G aphene Oxide
Syn hesized om High Pu i y Vein G aphi e. Ma e . Sci. Res. India 2017,14, 19–30. [C ossRe ]
43.
Syed, N.; Sha ma, N.; Kuma , L. Syn hesis o G aphene Oxide (GO) by Modi ied Humme s Me hod and I s The mal Reduc ion o
Ob ain Reduced G aphene Oxide ( GO). G aphene 2017,6, 1–18. [C ossRe ]
44.
Md Said, N.H.; Liu, W.W.; Lai, C.W.; Zulkepli, N.N.; Khe, C.-S.; Hashim, U.; Lee, H.C. Compa ison on g aphi e, g aphene oxide
and educed g aphene oxide: Syn hesis and cha ac e iza ion. AIP Con . P oc. 2017,1892, 150002.
45.
Sha ma, N.; Sha ma, V.; Jain, Y.; Kuma i, M.; Gup a, R.; Sha ma, S.K.; Sachde , K. Syn hesis and Cha ac e iza ion o G aphene
Oxide (GO) and Reduced G aphene Oxide ( GO) o Gas Sensing Applica ion. Mac omol. Symp. 2017,376, 1700006. [C ossRe ]
46.
Fe a i, A.C.; Basko, D.M. Raman spec oscopy as a e sa ile ool o s udying he p ope ies o g aphene. Na . Nano echnol. 2013,
8, 235–246. [C ossRe ]
47.
Cancado, L.G.; Jo io, A.; Fe ei a, E.H.; S a ale, F.; Ache e, C.A.; Capaz, R.B.; Mou inho, M.V.; Lomba do, A.; Kulmala, T.S.;
Fe a i, A.C. Quan i ying de ec s in g aphene ia Raman spec oscopy a di e en exci a ion ene gies. Nano Le . 2011,11,
3190–3196. [C ossRe ]
48.
Kim, T.-G.; Pa k, C.-W.; Woo, D.-Y.; Choi, J.; Yoon, S.S. E icien hea sp eade using supe sonically sp ayed g aphene and sil e
nanowi e. Appl. The m. Eng. 2020,165, 114572. [C ossRe ]
49.
Kim, D.Y.; Sinha Ray, S.; Pa k, J.-J.; Lee, J.G.; Cha, Y.H.; Bae, S.H.; Ahn, J.H.; Jung, Y.; Kim, S.M.; Ya in, A.; e al. Sel -Healing
Reduced G aphene Oxide Films by Supe sonic Kine ic Sp aying. Ad . Func . Ma e . 2014,24, 4986–4995. [C ossRe ]
50. Simonenko, N.; Simonenko, T.; Go ob so , P.; A seno , P.; Volko , I.A.; Simonenko, E. Polyol Syn hesis o Sil e Nanowi es and
Thei Applica ion o T anspa en Elec ode Fab ica ion. Russ. J. Ino g. Chem. 2024. [C ossRe ]
51.
Mao, H.; Feng, J.; Ma, X.; Wu, C.; Zhao, X. One-dimensional sil e nanowi es syn hesized by sel -seeding polyol p ocess. J.
Nanopa icle Res. 2012,14, 887. [C ossRe ]
52.
Sun, Y.; Maye s, B.; He icks, T.; Xia, Y. Polyol Syn hesis o Uni o m Sil e Nanowi es: A Plausible G ow h Mechanism and he
Suppo ing E idence. Nano Le . 2003,3, 955–960. [C ossRe ]
53.
Dannenbe g, J.J. An In oduc ion o Hyd ogen Bonding by Geo ge A. Je ey (Uni e si y o Pi sbu gh). Ox o d Uni e si y P ess:
New Yo k and Ox o d. 1997. ix + 303 pp. $60.00. ISBN 0-19-509549-9. J. Am. Chem. Soc. 1998,120, 5604. [C ossRe ]
54.
Sinnok o , M.O.; She ill, C.D. High-Accu acy Quan um Mechanical S udies o
π−π
In e ac ions in Benzene Dime s. J. Phys.
Chem. A 2006,110, 10656–10668. [C ossRe ]
55.
Li, M.-J.; Liu, C.-M.; Xie, Y.-B.; Cao, H.-B.; Zhao, H.; Zhang, Y. The e olu ion o su ace cha ge on g aphene oxide du ing he
educ ion and i s applica ion in elec oanalysis. Ca bon 2014,66, 302–311. [C ossRe ]
In . J. Mol. Sci. 2024,25, 13401 18 o 18
56.
Jo ano ic, S.; Yasi , M.; Saeed, W.; Spanopoulos, I.; Sy giannis, Z.; Milenko ic, M.; Kepic, D. Ca bon-Based Nanoma e ials in
Elec omagne ic In e e ence Shielding: G aphene Oxide, Reduced G aphene Oxide, Elec ochemically Ex olia ed G aphene, and
Biomass-De i a ed G aphene. In P oceedings o he 2024 In e na ional Con e ence on Manipula ion, Au oma ion and Robo ics a
Small Scales (MARSS), Del , The Ne he lands, 1–5 July 2024; pp. 1–5.
57.
Zhang, N.; Wang, Z.; Song, R.; Wang, Q.; Chen, H.; Zhang, B.; L , H.; Wu, Z.; He, D. Flexible and anspa en g aphene/sil e -
nanowi es composi e ilm o high elec omagne ic in e e ence shielding e ec i eness. Sci. Bull. 2019,64, 540–546. [C ossRe ]
[PubMed]
58.
Zhu, M.; Yan, X.; Li, X.; Dai, L.; Guo, J.; Lei, Y.; Xu, Y.; Xu, H. Flexible, T anspa en , and Hazy Composi e Cellulosic Film wi h
In e connec ed Sil e Nanowi e Ne wo ks o EMI Shielding and Joule Hea ing. ACS Appl. Ma e . In e aces 2022,14, 45697–45706.
[C ossRe ] [PubMed]
59.
Kuma , P.; Shahzad, F.; Hong, S.M.; Koo, C.M. A lexible sandwich g aphene/sil e nanowi es/g aphene hin ilm o high-
pe o mance elec omagne ic in e e ence shielding. RSC Ad . 2016,6, 101283–101287. [C ossRe ]
60.
Shaki , H.M.F.; Zhao, T.; Fa ooq, M.U.; Aziz, H.R.; Jalil, A.; Zubai , K. Elec omagne ic in e e ence shielding and DFT s udy o
ba ium hexa e i es nanopa icles coa ed polyaniline wi h he e oin e ace pola iza ion beha io . Ce am. In . 2024,50, 28139–28149.
[C ossRe ]
61.
Li, J.; Wang, B.; Ge, Z.; Cheng, R.; Kang, L.; Zhou, X.; Zeng, J.; Xu, J.; Tian, X.; Gao, W.; e al. Flexible and Hie a chical 3D
In e connec ed Sil e Nanowi es/Cellulosic Pape -Based The moelec ic Shee s wi h Supe io Elec ical Conduc i i y and
Ul ahigh The mal Dispe sion Capabili y. ACS Appl. Ma e . In e aces 2019,11, 39088–39099. [C ossRe ] [PubMed]
62.
Chung, W.-H.; Pa k, S.-H.; Joo, S.-J.; Kim, H.-S. UV-assis ed lash ligh welding p ocess o ab ica e sil e nanowi e/g aphene on
a PET subs a e o anspa en elec odes. Nano Res. 2018,11, 2190–2203. [C ossRe ]
63.
Jiu, J.; Wang, J.; Sugaha a, T.; Nagao, S.; Nogi, M.; Koga, H.; Suganuma, K.; Ha a, M.; Nakazawa, E.; Uchida, H. The e ec o ligh
and humidi y on he s abili y o sil e nanowi e anspa en elec odes. RSC Ad . 2015,5, 27657–27664. [C ossRe ]
64.
Pa el, M. Mic owa e Enabled Syn hesis o Ca bon Based Ma e ials wi h Con olled S uc u es: Applica ions om Mul i unc ional
D ug Deli e y o Me al F ee Ca alys s. Ph.D. Thesis, The S a e Uni e si y o New Je sey, Newa k, NJ, USA, 2016.
65.
Coskun, S.; Aksoy, B.; Unalan, H.E. Polyol Syn hesis o Sil e Nanowi es: An Ex ensi e Pa ame ic S udy. C ys . G ow h Des.
2011,11, 4963–4969. [C ossRe ]
66.
Li, H.; Liu, Y.; Su, A.; Wang, J.; Duan, Y. P omising Hyb id G aphene-Sil e Nanowi e Composi e Elec ode o Flexible O ganic
Ligh -Emi ing Diodes. Sci. Rep. 2019,9, 17998. [C ossRe ] [PubMed]
67.
Chen, J.; Yao, B.; Li, C.; Shi, G. An imp o ed Humme s me hod o eco- iendly syn hesis o g aphene oxide. Ca bon 2013,64,
225–229. [C ossRe ]
68.
Mišo i´c, A.; Bogdano i´c, D.B.; Kepi´c, D.; Pa lo i´c, V.; Huski´c, M.; Hasheminejad, N.; Vuye, C.; Zo i´c, N.; Jo ano i´c, S. P ope ies
o ee-s anding g aphene oxide/sil e nanowi es ilms and e ec s o chemical educ ion and gamma i adia ion. Syn h. Me .
2022,283, 116980. [C ossRe ]
69.
F isch, M.J.; T ucks, G.; Schlegel, H.B.; Scuse ia, G.E.; Robb, M.A.; Cheeseman, J.; Scalmani, G.; Ba one, V.; Mennucci, B.; Pe e sson,
G.A.; e al. Gaussian 09 Re ision A.1; Gaussian Inc.: Walling o d, CT, USA, 2009.
70. Becke, A.D. Densi y- unc ional he mochemis y. III. The ole o exac exchange. J. Chem. Phys. 1993,98, 5648–5652. [C ossRe ]
71.
Lee, C.; Yang, W.; Pa , R.G. De elopmen o he Colle-Sal e i co ela ion-ene gy o mula in o a unc ional o he elec on densi y.
Phys. Re . B 1988,37, 785–789. [C ossRe ] [PubMed]
72.
G imme, S. Semiempi ical GGA- ype densi y unc ional cons uc ed wi h a long- ange dispe sion co ec ion. J. Compu . Chem.
2006,27, 1787–1799. [C ossRe ]
73.
Di ch ield, R.; Heh e, W.J.; Pople, J.A. Sel -Consis en Molecula -O bi al Me hods. IX. An Ex ended Gaussian-Type Basis o
Molecula -O bi al S udies o O ganic Molecules. J. Chem. Phys. 1971,54, 724–728. [C ossRe ]
74.
Hay, P.J.; Wad , W.R. Ab ini io e ec i e co e po en ials o molecula calcula ions. Po en ials o he ansi ion me al a oms Sc o
Hg. J. Chem. Phys. 1985,82, 270–283. [C ossRe ]
75.
Boys, S.F.; Be na di, F. The calcula ion o small molecula in e ac ions by he di e ences o sepa a e o al ene gies. Some
p ocedu es wi h educed e o s. Mol. Phys. 1970,19, 553–566. [C ossRe ]
76.
S e ano i´c, A.; Kepi´c, D.; Momˇcilo i´c, M.; Mead, J.L.; Huski´c, M.; Haddadi, K.; Sebbache, M.; Todo o i´c Ma ko i´c, B.; Jo ano i´c,
S. De e mina ion o Pho o he mal and EMI Shielding E iciency o G aphene–Sil e Nanopa icle Composi es P epa ed unde
Low-Dose Gamma I adia ion. Nanoma e ials 2024,14, 912. [C ossRe ]
77.
Wen, B.; Cao, M.-S.; Hou, Z.-L.; Song, W.-L.; Zhang, L.; Lu, M.-M.; Jin, H.-B.; Fang, X.-Y.; Wang, W.-Z.; Yuan, J. Tempe a u e
dependen mic owa e a enua ion beha io o ca bon-nano ube/silica composi es. Ca bon 2013,65, 124–139. [C ossRe ]
Disclaime /Publishe ’s No e: The s a emen s, opinions and da a con ained in all publica ions a e solely hose o he indi idual
au ho (s) and con ibu o (s) and no o MDPI and/o he edi o (s). MDPI and/o he edi o (s) disclaim esponsibili y o any inju y o
people o p ope y esul ing om any ideas, me hods, ins uc ions o p oduc s e e ed o in he con en .
