Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (03): 258-263.doi: 10.3866/PKU.WHXB19970314

• ARTICLE • Previous Articles     Next Articles

Theoretical Study on the Structures and Stabilization of Metallic Borides

Wu Hai-Shun,Xu Xiao-Hong,Zhang Cong-Jie,Zhou Wei-Liang   

  1. Department of Chemistry,Shanxi Normal University,Linfen 041004|Department of Chemistry,East China Normal University,Shanghai 200062
  • Received:1996-11-01 Revised:1996-12-12 Published:1997-03-15
  • Contact: Wu Hai-Shun

Abstract:

By using ab initio (at the HF/3-21G* level) and analytic energy gradients method. We have optimized 75 electronic states of geomitric configurations for MB2/MB2+ (M=Li,Na,Be,Mg,Al) series. On the basis of these optimized results, total energies have been calculated by using single-point method at the QClSD(T)/6-311G* level. In order to investigate the stability of the clusters, we also optimized more than 70 electronic states of 24 fragments with energies obtained at the QCISD(T) level. In the meantime, we have calculated atomization energies, fragmentation energies, ionization potential energies and dissociation channels of MB2/MB2+.

Key words: Ab initio, Atomic cluster, Stability, Dissociation channels, Fragmentation energies