高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (4): 622.

• 论文 • 上一篇    下一篇

碱金属团簇结构和稳定性的Hückel-Hubbard方法研究

何福城, 李冀蜀, 李象远   

  1. 四川联合大学应用化学系, 成都, 610065
  • 收稿日期:1996-11-28 出版日期:1998-04-24 发布日期:1998-04-24
  • 通讯作者: 何福城,男,66岁,教授.
  • 作者简介:何福城,男,66岁,教授.
  • 基金资助:

    国家自然科学基金

Studies on the Structure and Stability of Small Alkali metal Clusters by Using Hückel-Hubbard Method

HE Fu-Cheng, LI Ji-Shu, LI Xiang-Yuan   

  1. Department of Applied Chemistry, Sichuan Union University, Chengdu, 610065
  • Received:1996-11-28 Online:1998-04-24 Published:1998-04-24

摘要: 用Hückel-Hubbard理论及作者所建议的参数化方法,对碱金属团簇An、An+、An-(A=Li,Na,K;n≤5)的结构和碎化进行计算和分析.结果表明:n≤5时团簇呈平面结构,几率大的碎化对应着中性单原子或中性二聚物的生成,团簇的稳定性随n的变化呈现出奇偶性,中性簇与离子簇的奇偶性相反,这些定性结果与实验及其它更精确算法的结果基本一致.

关键词: Hü, ckel-Hubbard方法, 拓扑结构, 碎化, 奇偶性

Abstract: The topology and fragmentation of small alkali-metal clusters An,An+,An-(A=Li, Na, K; n ≤5) have been investigated based on the Hückel Hubbard approximation. The calculated results show that the clusters( n ≤5) prefer planar equilibrium geometries. The predominant fragmentation channels associated with the lowest energy difference have been found to correspond to the ejection of either a neutral monomer or a neutral dimer.The odd even alternation is very pronounced for the cluster stability. These qualitative conclusions are in agreement with the experimental ones and the results calculated with more sophisticated methods.

Key words: Hückel-Hubbard method, Topological structure, Fragmentation, Odd-even alternation

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