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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (1): 60-64. 上一篇    下一篇

研究论文

(XY)12 (X═B, Al; Y═P)团簇的结构与稳定性

张竹霞，武海顺*   

  1. (山西师范大学材料化学研究所 临汾 041004)
  • 投稿日期:2004-03-18 修回日期:2004-09-16 发布日期:2010-12-10
  • 通讯作者: 武海顺

Structure and Stability of (XY)12 (X═B, Al; Y＝P) Clusters

ZHANG Zhu-Xia, WU Hai-Shun*   

  1. (Institute of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004)
  • Received:2004-03-18 Revised:2004-09-16 Published:2010-12-10
  • Contact: WU Hai-Shun

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采用B3LYP/6-31G*方法, 对(XY)12 (X═B, Al; Y═P)笼状团簇的同分异构体进行优化, 筛选出能量最低的构型. 讨论它们的几何构型、HOMO-LUMO能隙、生成焓、核独立化学位移(NICS)和自由能. 得到(BP)12和(AlP)12团簇的最稳定构型均为具有Th对称性的四、六元环组成的笼, 亚稳态结构中含有五元环.

关键词: (BP)12和(AlP)12团簇, 结构与稳定性, 核独立化学位移(NICS), 自由能

Using B3LYP/6-31G* to optimize (XY)12 (X＝B, Al; Y＝P) clusters, the geometries with the lowest energy were achieved. The geometries, energy gap of HOMO-LUMO, the heats of formation, nucleus independent chemical shifts (NICS) and free energy were discussed at the same time. The calculations predict the existence of pentagon in cage besides rhombus and hexagon. The most stable structure is in Th symmetry with six isolated four-membered rings.

Key words: (BP)12 and (AlP)12 cluster, structure and stability, NICS, free energy