Density Functional Theory of Tier-Like Structure of MgmBn Clusters

作者：Chen Yuhong^*; Kang Long; Luo Yongchun; Zhang Cairong; Wu Zhimin

来源：Rare Metal Materials and Engineering, 2009, 38(1): 115-119.

• MgmBn clusters
• density functional theory
• structure and properxy
• superconductivity

The equilibrium geometries, the electronic structures, the vibration properties and the bond properties of the tier-like structures of Mg2B6, Mg4B10, Mg6B13 and Mg8B16 Clusters have been studied by the hybrid density functional B3LYP on the 6-31G* level. The calculated results show that the bond lengths are about 0.225 similar to 0.235 nm for Mg-B and 0.154 similar to 0.191 nm for B-B; the natural charge of B atoms is about -0.29 similar to-1.10 e by population analysis and about +1.24 similar to+1.45 e for Mg atoms; and the dynamic stabilities of Mg4B10 clusters are higher than that of other clusters.

• 出版日期2009-1
• 单位兰州理工大学