The properties and possible transformation path for C12B24N24

Citation
Hm. Yin et al., The properties and possible transformation path for C12B24N24, INT J QUANT, 84(3), 2001, pp. 363-368
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
84
Issue
3
Year of publication
2001
Pages
363 - 368
Database
ISI
SICI code
0020-7608(20010815)84:3<363:TPAPTP>2.0.ZU;2-5
Abstract
The structure and frequencies of C12B24N24 have been calculated by means of an ab initio method. By comparing the average bond energies with C-60, the calculated results predict that the cage C12B24N24 is a stable molecule. T he calculated results indicate that the cage molecule C12B24N24 has a relat ive large HOMO-LUMO energy gap and a low rigidity The structures and stabil ity of six possible isomers of C2B4N4 are used to suggest a possible transf ormation path from the pentagon CB2N2 to the C12B24N24 materials. (C) 2001 John Wiley & Sons, Inc.