Ionicities of boron-boron bonds in B-12 icosahedra
文献类型：期刊论文
| 作者 | J. L. He ; E. D. Wu ; H. T. Wang ; R. P. Liu ; Y. J. Tian |
| 刊名 | Physical Review Letters
 |
| 出版日期 | 2005 |
| 卷号 | 94期号:1 |
| 关键词 | structural-properties population analysis crystal-structures high-pressure suboxide b6o semiconductors carbide susceptibilities projection |
| ISSN号 | 0031-9007 |
| 中文摘要 | First-principles calculations are used to investigate ionicities of boron-boron bonds in B-12 icosahedra. It is observed that the geometrical symmetry breaking of B-12 icosahedra results in the spatial asymmetry of charge density on each boron-boron bond, and further in the ionicity of B-12 icosahedra. The results calculated by a new ionicity scale, a population ionicity scale, indicate that the maximum ionicity among those boron-boron bonds is larger than that of boron-nitrogen bonds in the III-V compound cubic BN. It is of great importance that such an ionicity concept can be extended to boron-rich solids and identical atom clusters. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34864]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | J. L. He,E. D. Wu,H. T. Wang,et al. Ionicities of boron-boron bonds in B-12 icosahedra[J]. Physical Review Letters,2005,94(1). |
| APA | J. L. He,E. D. Wu,H. T. Wang,R. P. Liu,&Y. J. Tian.(2005).Ionicities of boron-boron bonds in B-12 icosahedra.Physical Review Letters,94(1). |
| MLA | J. L. He,et al."Ionicities of boron-boron bonds in B-12 icosahedra".Physical Review Letters 94.1(2005). |
入库方式： OAI收割
来源：金属研究所
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