Ionicities of boron-boron bonds in B-12 icosahedra

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	Ionicities of boron-boron bonds in B-12 icosahedra
	J. L. He; E. D. Wu; H. T. Wang; R. P. Liu; Y. J. Tian
	2005
发表期刊	Physical Review Letters
ISSN	0031-9007
卷号	94 期号:1
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.
部门归属	key lab metastable mat sci & technol, qinhuangdao 066004, peoples r china. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. nanjing univ, natl lab solid state microstruct, nanjing 210093, peoples r china.;he, jl (reprint author), key lab metastable mat sci & technol, qinhuangdao 066004, peoples r china;fhcl@ysu.edu.cn
关键词	Structural-properties Population Analysis Crystal-structures High-pressure Suboxide B6o Semiconductors Carbide Susceptibilities Projection
URL	查看原文
WOS记录号	WOS:000226308000047
引用统计	被引频次：197[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34864
专题	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).