引用本文:
许小红, 武海顺, 张聪杰, 周伟良. B2Be2簇的结构与成键性质的研究[J]. 物理化学学报,
1997, 13(12): 1065-1071.
doi:
10.3866/PKU.WHXB19971203
Citation: Xu Xiao-Hong, Wu Hai-Shun, Zhang Cong-Jie, Zhou Wei-Liang. Structure and Bonding Properties of B2Be2 Cluster[J]. Acta Physico-Chimica Sinica, 1997, 13(12): 1065-1071. doi: 10.3866/PKU.WHXB19971203
Citation: Xu Xiao-Hong, Wu Hai-Shun, Zhang Cong-Jie, Zhou Wei-Liang. Structure and Bonding Properties of B2Be2 Cluster[J]. Acta Physico-Chimica Sinica, 1997, 13(12): 1065-1071. doi: 10.3866/PKU.WHXB19971203
B2Be2簇的结构与成键性质的研究
English
Structure and Bonding Properties of B2Be2 Cluster
Abstract:
By using ab initio method, we have optimized 27 geometric configurations of the 10 valence-electron diberyllium diboride(B2Be2). A singlet tetranhedral like structure h is the most stable one at HF and QCISD(T)/6-311G** level. The stability order of 9 isomers is h>i>g>e>f>c>a>d>b. Further, by means of bond number parameter(BNP), Walsh diagram, energy gap and bond charges, we also revealed bonding properties.
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Key words:
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Beryllium Borides
- / Structure
- / Bonding properties
- / Ab initio
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