Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (02): 169-172.doi: 10.3866/PKU.WHXB20070206

• ARTICLE • Previous Articles     Next Articles

Structure Characteristics and Stability of BmN (m=2~9) Clusters

MA Wen-Jin;WANG Yan-Bin;ZHANG Jing;WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2006-07-05 Revised:2006-08-21 Published:2007-02-01
  • Contact: WU Hai-Shun

Abstract: The geometric configurations, electronic structures, vibrational frequencies, and natural bond orbital (NBO) of BmN (m=2-9) clusters were studied using the B3LYP DFT method at 6-311G* level. The stabilities of the BmN (m=2-9) were analysized by means of energy difference, nucleus independent chemical shifts (NICS), and secondary energy differences of the ground state structures.

Key words: BmN clusters, Ground state structure, DFT, NICS, Stability