【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、Ａ＋ｎ、Ａ－ｎ（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．更多还原

【Abstract】 The topology and fragmentation of small alkali metal clusters A n , A + n , A - n (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.更多还原