文献类型：期刊文献

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

英文题名：Equilibrium geometries and electronic properties of BenLi (n2-15) 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] School of Maths-Physics and Information Sciences, Xinjiang Normal University, Urumqi 830054, China; [2] Department of Physics, East China University of Science and Technology, Shanghai 200237, China; [3] School of Physics and Electronics, Henan University, Kaifeng 475004, China

年份：2008

卷号：17

期号：10

起止页码：3687

中文期刊名：Chinese Physics B

外文期刊名：Chinese Physics B

收录：CSTPCD;;EI(收录号：20084811739139);Scopus;CSCD:【CSCD2011_2012】；

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

语种：英文

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

外文关键词：Binding energy - Charge transfer - Beryllium - Geometry - Lithium - Binary alloys - Electronic properties - Chemical bonds - Chemical stability - Lithium alloys

摘要：This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben 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.
This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n15, by using density-functional theory(DFT) at B3LYP/6-31G(d) level. The lowest-energy structures of Ben and Ben Li 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 Be4 Li, Be9Li, and Be13 Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the Ben Li clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics. ? 2008 Chin. Phys. Soc. and IOP Publishing Ltd.