The properties and possible transformation path for C12B24N24
Data(s) |
15/08/2001
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Resumo |
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. The calculated results indicate that the cage molecule C12B24N24 has a relative large HOMO-LUMO energy gap and a low rigidity The structures and stability of six possible isomers of C2B4N4 are used to suggest a possible transformation path from the pentagon CB2N2 to the C12B24N24 materials. (C) 2001 John Wiley & Sons, Inc. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
尹鸿鸣;张瑞勤;杨本会;韩克利;何国钟.The properties and possible transformation path for C12B24N24,International Journal of Quantum Chemistry,2001,84():363-368 |
Palavras-Chave | #ab initio #C12B24N24 #HOMO-LUMO #bond energy #transformation path |
Tipo |
期刊论文 |