Ionicities of boron-boron bonds in B12 icosahedra -: art. no. 015504
Ionicities of boron-boron bonds in B12 icosahedra -: art. no. 015504
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DOI：
10.1103/physrevlett.94.015504
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发表时间：
2005-01-14
影响因子：
8.6
通讯作者：
Tian, YJ
中科院分区：
文献类型：
--
作者：
He, JL;Wu, ED;Tian, YJ
第一性原理计算用于研究 B-12 二十面体中硼-硼键的离子性。观察到B-12二十面体的几何对称性破缺导致每个硼硼键上电荷密度的空间不对称，并进一步导致B-12二十面体的离子性。通过新的离子度标度（群体离子度标度）计算的结果表明，III-V族化合物立方氮化硼中硼-硼键之间的最大离子度大于硼-氮键的最大离子度。非常重要的是，这种离子性概念可以扩展到富硼固体和相同的原子簇。
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.