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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 shu

Structure and Bonding Properties of B₂Be₂ Cluster

1.
Department of Chemistry,Shangxi Normal University,Linfen 041004

Received Date: 11 March 1997
Available Online: 15 December 1997

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.
- Beryllium Borides,
- Structure,
- Bonding properties,
- Ab initio
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structure and Bonding Properties of B2Be2 Cluster

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Structure and Bonding Properties of B₂Be₂ Cluster