Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (6): 960.

• Articles • Previous Articles     Next Articles

Ab Initio Study on Stability of Tetratomic Beryllium Borides Clustres

XU Xiao-Honga1,2, WU Hai-Shun1, ZHANG Cong-Jie1, WANG Yong-Lan2, JIN Zhi-Hao2   

  1. 1. Department of Chemistry, Shanxi Normal Universitya, Linfen, 041004;
    2. School of Materials Science, Xian Jiaotong Universityb, Xian, 710049
  • Received:1998-10-27 Online:1999-06-24 Published:1999-06-24

Abstract: Forty-six electronic states of 23 geometric configurations for beryllium borides BBe3, B2Be2and B3Be have been optimized at HF/6-31G*level by using ab initio method. Based on optimized results, total energies and vibrational frequencies are calculated. It is shown that the ground states of BBe3, B2Be2and B3Be are 1f(2A1), 2h(1A1) and 3e(2A1) respectively.

Key words: Ab initio, Cluster, Beryllium borides, Stability

CLC Number: 

TrendMD: