Suitable boron-doped graphene substrate for glucose Raman signal enhancement

Suitable boron-doped graphene substrate for glucose Raman signal enhancement — Supplementary Material Jan Komeda ∗,1Antonio Cammarata †,1and Tomas Polcar2, 1 1Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague, Karlovo Namesti 13, Prague 2, 12135, Czech Republic 2Engineering Materials & nCATS, FEE, University of Southampton, Southampton, SO17 1BJ, United Kingdom (Dated: September 10, 2025) Contents I. Relaxed structures of the glucose/substrate systems 1 A. gG 1 B. gLowBG 3 C. gHighBG 5 D. gLowBGF 6 E. gHighBGF 8 II. FORCE CONSTANTS matrices 11 A. gG 12 B. gLowBG 12 C. gHighBG 12 III. Phonon character of the glucose/substrate systems 13 IV. Glucose peak table 14 V. Calculated β-glucose Raman spectrum 15 I. RELAXED STRUCTURES OF THE GLUCOSE/SUBSTRATE SYSTEMS In this section, we provide the relaxed structures of the glucose/substrate systems in POSCAR format. A. gG Relaxed geometry of glucose on a 6x6x1 supercell of pristine graphene 1.00000000000000 14.8064165343998191 0.0000000000000000 0.0000000000000000 -7.4032082671999104 12.8227328578041888 0.0000000000000000 0.0000000000000000 0.0000000000000000 50.0000000000000000 CHO 78 12 6 Direct 0.1131065875530136 0.0412458500623911 0.4989353602713414 0.2806835883665624 0.0423852408426491 0.4989856658759601 0.4476182376628596 0.0414896661247749 0.4990049225212315 0.6131191946603383 0.0411870302574169 0.4989232959698648 0.7806096260139830 0.0422942724860210 0.4988975847441822 ∗k[email protected] †cammaan[email protected] 2 0.9475554946511517 0.0414830019550553 0.4989117835171469 0.1140161291057721 0.2090505935704816 0.4986421643307774 0.2808683719651340 0.2082032867357052 0.4984050820049853 0.4465225326611377 0.2079245408458312 0.4984908624718579 0.6139935494040821 0.2090253097343887 0.4987833169922462 0.7809028751774644 0.2081457989888426 0.4989820084486276 0.9464493758026399 0.2078954841544261 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0.2644004188726642 0.4988498922576619 0.8911051416625255 0.2632581541585364 0.4989683744604410 0.0580620167465546 0.4310641443787164 0.4988121726267802 0.2244959018299461 0.4299195904725346 0.4981275342035691 0.3921418299843994 0.4307794359145483 0.4972239793002430 0.5580935517172535 0.4311120213310544 0.4972600769396078 0.7244534437340031 0.4300185193196410 0.4982623673796999 0.8922333429975616 0.4308216274743469 0.4988388430742888 0.0577873767997525 0.5966136543759987 0.4989242513247999 0.2256061203751899 0.5974529503228987 0.4986191236957174 0.3913803913993787 0.5977078096275188 0.4978073426558314 0.5578055022705234 0.5966281225010084 0.4971971816634385 0.7255815957500233 0.5974983065068840 0.4976893041604208 0.8913190112871812 0.5977319900427168 0.4985888461451133 0.0588715282925712 0.7641230124649202 0.4990068642507559 0.2247278294973669 0.7643947535337987 0.4990285786850561 0.3911755435752728 0.7633054862848015 0.4985795560841119 0.5589876190208594 0.7641852668779991 0.4979355856792599 0.7246805047592143 0.7643598607801949 0.4980838438562313 0.8910573516908461 0.7632289867432467 0.4986023479399862 0.0580098921140540 0.9310427191475217 0.4990009006320863 0.2244681156136216 0.9299323360512224 0.4991186590454039 0.3922780007270409 0.9307795103263233 0.4990206086301494 3 0.5580632973329732 0.9310010692549310 0.4987330472116711 0.7243719800609303 0.9298606278695580 0.4986293560023116 0.8921686692280127 0.9307562625538660 0.4988086609560992 0.6017735571457955 0.5344243334720372 0.5752742658992479 0.4997331901093460 0.4565226471183387 0.5619607042486310 0.4090768399380377 0.4580477629530612 0.5761647325575181 0.5172602667014716 0.6380434002372182 0.5882033263071575 0.6130605461553670 0.6425358227818379 0.5750493190316457 0.5173670905203992 0.7407888360600272 0.5862007315038443 0.6758188757860759 0.4703352957668723 0.5589306454985522 0.5157506338847022 0.6176613302382413 0.6096068000998531 0.4999970684893931 0.4810649056764439 0.5411855653835461 0.6008762835668050 0.5104780499514406 0.5963354365892277 0.4051018167773263 0.4347225796859428 0.5974503978304661 0.4368991857500955 0.3109105930520265 0.5507432813971606 0.2580039847193197 0.3820910994771436 0.5726134983727279 0.4498188836881619 0.7333405790926774 0.5975267180356826 0.4563926110507930 0.7123819859446783 0.5504451823276739 0.6177014190579302 0.6682208741995179 0.5540703560569307 0.5895503175821314 0.8026966312111723 0.5952213138723614 0.7614165598531889 0.7098617272897116 0.5829612479618482 0.4233067746208389 0.5611655730479054 0.5750521998575243 0.4925613821285862 0.3566970375864990 0.5629125978807790 0.3174999228490300 0.3905291168412556 0.5623094319061919 0.6901110848269250 0.5415481220619277 0.5616215322520133 0.7028770236044362 0.7157039119290113 0.5897773291400309 0.5157073229497972 0.7709247322090821 0.5591720025642172 B. gLowBG Relaxed geometry of glucose on low concentration B-graphene 1.0 14.8064165343998191 0.0000000000000000 0.0000000000000000 -7.4032082671999095 12.8227328578041888 0.0000000000000000 0.0000000000000000 0.0000000000000000 50.0000000000000000 CHOB 77 12 6 1 Direct 0.1079507984602704 0.0368404169231518 0.4979686642644892 0.2749982019030591 0.0374483221600664 0.4978519942812109 0.4421721752251146 0.0373997402508879 0.4977146998315235 0.6080234513180585 0.0369228094964928 0.4975766661796196 0.7750051178600309 0.0375976379637765 0.4977270132587553 0.9420168265901615 0.0373953682433043 0.4979613930298872 0.1076401550731017 0.2035450386338859 0.4973520844490729 0.2749393368970635 0.2032289804764376 0.4966924832863158 0.4414201202781537 0.2027931984566343 0.4967432645970141 0.6084407254172352 0.2044291588763152 0.4972407417786087 0.7753959298032050 0.2040188921462674 0.4977327729557381 0.9414732153019192 0.2037829624013606 0.4978305171767198 0.1092358302969453 0.3709351729975834 0.4969950562775019 0.2736268777854396 0.3682744538719706 0.4952967832918060 0.4408426643719290 0.3688075351151431 0.4944841868132249 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0.7074833916198695 0.5946962815539333 0.4311319734251248 0.6875549705645337 0.5473342912807446 0.5986096499503502 0.6604901631732584 0.5513859636882100 0.5574414698041834 0.7861303928791382 0.5927130186473796 5 0.7445846025215456 0.7116422793195276 0.5803149449254510 0.4055617095049837 0.5413330506094907 0.5726016751871018 0.4950542120106696 0.3528072378283641 0.5594068904906667 0.3097693208583641 0.3691860156319556 0.5600267324657261 0.6849083205047302 0.5456740312717072 0.5588203547838505 0.6834145931988377 0.7127187959560026 0.5870901038936539 0.4845557952590764 0.7496369024615316 0.5564846197679933 0.4419935553321508 0.5373896537661760 0.4937453483507556 C. gHighBG Relaxed geometry of glucose on high concentration B-graphene 1.0 14.8064165343998191 0.0000000000000000 0.0000000000000000 -7.4032082671999095 12.8227328578041888 0.0000000000000000 0.0000000000000000 0.0000000000000000 50.0000000000000000 CHOB 69 12 6 9 Direct 0.2991280223704047 0.0671156708208167 0.4983474397760221 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