Theo e ical design and s udy o Po ous Ca bon Ni ide Fulle enes:
a No el Family o Cage Molecules
Zacha ias G. F henakis1, Nek a ios La hio akis2
1Is i u o Nanoscienze, Consiglio Nazionale delle Rice che (CNR), and Na ional En e p ise o nanoScience and
nanoTechnology (NEST), Scuola No male Supe io e, Pisa, I aly
2 Theo e ical and Physical Chemis y Ins i u e, Na ional Hellenic Resea ch Founda ion, A hens, G eece
INTRODUCTION & AIM
RESULTS
CONCLUSION
REFERENCES
PCNF DESIGN
•A no el amily o cage molecules, he po ous ca bon ni ide ulle enes (PCNFs) is
p oposed and s udied ho e ically.[1]
•They a e he 0-D coun e pa s o 2D g aphi ic ca bon ni ides [2-6], in analogy wi h
icosahed al ulle ene, being he 0D coun e pa o g aphene.
•We s udy wo membe s o he PCNF amily, he icosahed al C60N60 and C120N60.
•We demons a e hei elec onic, ib a ional, and he mal s abili y.
•Thei e ealed p ope ies a e p omising o se e al applica ions.
Ques ion:
Gi en ha ulle enes a e
he 0D analogues o
g aphene (2D), do 0D
analogues o 2D po ous
g aphi ic ca bon ni ides
exis ?
Concep ual design o
PCNFs:
•F om la ge ulle enes o he
o m o Goldbe g polyhed a
by c ea ing po es and
eplacing C wi h N a oms.
•Using ulle enes and
assuming an s- iazine in he
place o e e y C a om.
•Using s- iazine as a building
block.
METHOD
Me hods o Calcula ions:
•S uc u al, ib a ional
elec onic: DFT,
Gaussian-16 [7];
Func ionals:
ωB97X-D [8], MN15[9]
Basis se : 6-311G(d,p)
•Fo The mal s abili y:
molecula dynamics
(LAMMPS code [10]);
ReaX-FF [11,12] ●A no el amily o s uc u es, he po ous ca bon ni ide ulle enes, is p oposed.
●These cage molecules a e he modynamically, elec onically and he mally s able.
●They may exhibi in e es ing p ope ies inhe i ed om hei 2D coun e pa s
●The low o ma ion ene gy wi h espec o hei 2D coun e pa s is a s ong indica ion
o hei syn hesis.
1. Bond leng hs and o he dis ances (Å):
C60N60 C120N60
Elec on densi y
o all HOMO
o bi als
One o he
LUMO o bi als
To al elec on
densi y
3. Elec onic P ope ies:
The la ge
•ioniza ion po en ial (IP),
•HOMO-LUMO (H-L) gap and
•chemical ha dness η=(IP-EA)/2
indica e e y s able elec onic s a e
4. The mal s abili y:
C60N60,C120N60: he mally s able well abo e 1000 and 2000 K, espec i ely
Tes o linea i y o a e age ene gy s empe a u e
2. Vib a ional P ope ies:
IR RAMAN
ε = mola abso p i i y
ACKNOWLEDGEMENTS
[1] Z.G. F henakis, N. N. La hio akis, Nanoscale Ho iz., 2025,10, 1184-1191
[2] L. Tan, C. Nie, e al., J. Ma e . Chem. A, 2021, 9, 17 —33.
[3] J. Mahmood, E. K. Lee e al., Na . Commun., 2015, 6 , 6486
[4] S. S. Shinde, C. H. Lee, e al., ACS Nano, 2018, 12 , 596 —608
[5] N. Fechle , N. P. Zussbla , e al., Ad . Ma e ., 2016, 28 , 1287 —1294
[6] C. Mo ei a Da Sil a, M. Valle , e al., Sci. Rep., 2023, 13 , 15423
[7] h ps://gaussian.com/gaussian16
[8] J.-D. Chai and M. Head-Go don , Phys. Chem. Chem. Phys., 2008, 10 , 6615 —6620
[9] H. S. Yu, X. He, S. L. Li and D. G. T uhla , Chem. Sci., 2016, 7, 5032 —5051
[10] h ps://www.lammps.o g/
[11] M. Kowalik, C. Ash a , e al., J. Phys. Chem. B, 2019, 123 , 5357 —5367
[12] Z. G. F henakis, I. D. Pe salakis, e al., F on . Chem., 2022, 10 , 951261
PRIN 2022 - Cod. 202278NHAM (PE11) CHERICH-C “Chemical and elec ochemical ene gy
s o age ma e ials om o ganic was es: he easu e hidden in C-based ma e ials” - CUP
B53D23008590006, unded by he Eu opean Union – Nex Gene a ion EU
C60N60
Composed o C3N3
hexagons
Same s oichiome y as g-
CN
C120N60
Composed o C4N2
hexagons
Same s oichiome y as g-
C2N
CONTACT/ARTICLE
E-mail: [email p o ec ed], [email p o ec ed]
A icle: Z.G. F henakis, N. N. La hio akis, Nanoscale Ho iz., 2025,10, 1184-1191
A xiV: h ps://a xi .o g/abs/2410.07822
ε = mola abso p i i y
