Formation Mechanism and Binding Energy for Body-Centred Regular Octahedral Structure of Li7 Cluster

作     者：MA Hai-Rong LI Ping GOU Qing-Quan LI Hui-Li 

作者机构：Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2007年第48卷第4X期

页      面：717-720页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：The project supported by National Natural Science Foundation of China under Grant No. 19974027 

主　　题：Li7 cluster formation mechanism binding energy 

摘      要：The formation mechanism for the body-centred regular octahedral structure of Li7 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li7 has been calculated by using the method of Gou＇s modified arrangement channel quantum mechanics （MACQM）. The result shows that the curve has a minimal energy of-52.169 73 a.u. at R = 5.06ao. When R approaches infinity, the total energy of seven lithium atoms has the value of-51.996 21 a.u. So the binding energy of Li7 with respect to seven lithium atoms is 0.173 52 a.u. Therefore the binding energy per atom for Li7 is 0.024 79 a.u. or 0.674 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy per atom of 0.494 eV for Li3 and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li7 cluster may be formed stably in a body-centred regular octahedral structure with a greater binding energy.