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

Abstract

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.

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

CLC Number:

O641.12

TrendMD:

HE Fu-Cheng, LI Ji-Shu, LI Xiang-Yuan . Studies on the Structure and Stability of Small Alkali metal Clusters by Using Hückel-Hubbard Method[J]. Chem. J. Chinese Universities, 1998, 19(4): 622.

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

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