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Ionicities of Boron-Boron Bonds in B 12 Icosahedra

2005; American Physical Society; Volume: 94; Issue: 1 Linguagem: Inglês

10.1103/physrevlett.94.015504

1092-0145

Julong He, Erdong Wu, Hui‐Tian Wang, Riping Liu, Yongjun Tian,

MXene and MAX Phase Materials

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.