文献类型：期刊文献

英文题名：Equilibrium geometries and electronic properties of Be_nLi (n=2-15) clusters from first principles

作者：Lei Xue-Ling[1];Zhu Heng-Jiang[1];Wang Xian-Ming[1];Luo You-Hua[2,3]

机构：[1]Xinjiang Normal Univ, Sch Math Phys & Informat Sci, Urumqi 830054, Peoples R China;[2]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[3]Henan Med Univ, Sch Phys & Elect, Kaifeng 475004, Peoples R China

年份：2008

卷号：17

期号：10

起止页码：3687

外文期刊名：CHINESE PHYSICS B

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000260263800026)】；

基金：Project supported by the Xinjiang Normal University Excellent Young Teachers' Foundation, China (Grant No XJNU0730) and Xinjiang Normal University Priority Developing Disciplines' Foundation.

语种：英文

外文关键词：BenLi clusters; DFT; lowest-energy structure; electronic property

摘要：This paper studies the equilibrium geometries and electronic properties of Be-n and BenLi clusters, up to n=15, by using density-functional theory(DFT) at B3LYP/6-31G(d) level. The lowest-energy structures of Be-n and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n >= 8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.