物理化学学报 >> 2007, Vol. 23 >> Issue (02): 169-172.doi: 10.3866/PKU.WHXB20070206

研究论文 上一篇    下一篇

BmN (m=2~9)团簇结构的特征与稳定性

马文瑾;王艳宾;张静;武海顺   

  1. 山西师范大学化学与材料科学学院, 山西 临汾 041004
  • 收稿日期:2006-07-05 修回日期:2006-08-21 发布日期:2007-02-01
  • 通讯作者: 武海顺 E-mail:wuhs@mail.sxtu.edu.cn

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 E-mail:wuhs@mail.sxtu.edu.cn

摘要: 用密度泛函理论(DFT)的B3LYP方法,在6-311G*水平上对BmN(m =2~9)团簇的几何构型、电子结构、振动频率、自然键轨道(NBO)等性质进行了理论研究. 通过对基态结构的异构化能、核独立化学位移(NICS)和能量二次差分的讨论,得到了BmN(m =2~9)团簇结构的稳定性信息.

关键词: BmN团簇, 基态结构, 密度泛函理论, 核独立化学位移, 稳定性

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