Structural models and electronic properties of cage-like C3N4 molecules

被引：8

作者：

Enyashin, AN ^{[1
]}

Ivanovskii, AL ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620219, Russia

来源：

关键词：

carbon nitride; nonspherical cage molecules; structure; electronic states;

D O I：

10.1016/j.diamond.2004.06.029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have proposed the atomic models and, using the Huckel approach, studied the electronic properties of various kinds of nonspherical C3N4 cage molecules (octahedral-, cubic- and dodecahedral-like structures) assembled from triazine rings and nitrogen bridges. Results of E-tot estimations reveal that octahedral-like cages (OLC) are the most stable ones. The carbon nitride cages have the HOMO-LUMO gaps in the interval 1.4-2.1 eV This is the first reported comparison of the possible forms of nonspherical cage-like C3N4 molecules, which could be of interest to the current efforts in the synthesis of nanoscale-sized faceted forms of carbon nitride species. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

共 29 条

[1] Solvothermal preparation of graphite-like C3N4 nanocrystals
Bai, YJ
Lü, B
Liu, ZG
Li, L
Cui, DL
Xu, XG
Wang, QL
[J]. JOURNAL OF CRYSTAL GROWTH, 2003, 247 (3-4) : 505 - 508
[2] Ab initio calculations of the structures and energies of gas phase isomeric C3N4 molecules
BelBruno, JJ
[J]. CHEMICAL PHYSICS LETTERS, 1997, 270 (1-2) : 99 - 102
[3] Nitrogen substitution of carbon in graphite: Structure evolution toward molecular forms
dos Santos, MC
Alvarez, F
[J]. PHYSICAL REVIEW B, 1998, 58 (20): : 13918 - 13924
[4] GUO Q, 2003, CHEM COMMUN
[5] Characterization of well-crystallized graphitic carbon nitride nanocrystallites via a benzene-thermal route at low temperatures
Guo, QX
Xie, Y
Wang, XJ
Lv, SC
Hou, T
Liu, XM
[J]. CHEMICAL PHYSICS LETTERS, 2003, 380 (1-2) : 84 - 87
[6] Elastic properties of single-wall nanotubes
Hernández, E
Goze, C
Bernier, P
Rubio, A
[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 1999, 68 (03): : 287 - 292
[7] Modeling vacancies in graphite via the Huckel method
Hjort, M
Stafström, S
[J]. PHYSICAL REVIEW B, 2000, 61 (20) : 14089 - 14094
[8] Hoffmann R., 1988, SOLIDS SURFACES CHEM
[9] Cross-linked nano-onions of carbon nitride in the solid phase:: Existence of a novel C48N12 aza-fullerene -: art. no. 225503
Hultman, L
Stafström, S
Czigány, Z
Neidhardt, J
Hellgren, N
Brunell, IF
Suenaga, K
Colliex, C
[J]. PHYSICAL REVIEW LETTERS, 2001, 87 (22) : 225503 - 225503
[10] Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy
Kashtanov, S
Rubio-Pons, O
Luo, Y
Ågren, H
Stafström, S
Csillag, S
[J]. CHEMICAL PHYSICS LETTERS, 2003, 371 (1-2) : 98 - 104

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