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题名: The properties and possible transformation path for C12B24N24
作者: Yin, HM;  Zhang, RQ;  Yang, BH;  Han, KL;  He, GZ
关键词: ab initio ;  C12B24N24 ;  HOMO-LUMO ;  bond energy ;  transformation path
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2001-08-15
卷: 84, 期:3, 页:363-368
收录类别: SCI
文章类型: Article
部门归属: 11009
项目归属: 1101
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: 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.
关键词[WOS]: CUBIC C-BN ;  C-60 ;  BUCKMINSTERFULLERENE ;  CRYSTALLIZATION ;  MOLECULES ;  STABILITY ;  CLUSTERS ;  BC2N
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000170307500005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/83601
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian, Peoples R China
2.City Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R China
3.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China

Recommended Citation:
Yin, HM,Zhang, RQ,Yang, BH,et al. The properties and possible transformation path for C12B24N24[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2001,84(3):363-368.
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