文献类型：期刊文献

英文题名：Density functional theory study of structure and electronic properties of MgBen (n=2-12) clusters

作者：Ge, Gui-Xian[1,2]; Yan, Yu-Li[2]; Ren, Feng-Zhu[2]; Lei, Xue-Ling[2]; Yang, Zhi[2]; Zhao, Wen-Jie[2]; Wang, Qin-Lin[2]; Luo, You-Hua[2,3]

机构：[1] Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; [2] Institute for Theoretical Physics, Henan University, Kaifeng 475001, China; [3] Department of Physics, East China University of Science and Technology, Shanghai 200237, China

年份：2007

卷号：20

期号：5

起止页码：518

外文期刊名：Chinese Journal of Chemical Physics

收录：EI(收录号：20213210736104)

语种：英文

外文关键词：Van der Waals forces - Binding energy - Density functional theory - Binary alloys

摘要：Determinations of the lowest energy structures and electronic properties of MgBen (n=2-12) clusters were carried out by using density-functional theory. It was found that MgBe3 and MgBe9 clusters with higher binding energy and larger HOMO-LUMO gap are more stable than the neighboring clusters. The electronic properties from van der Waals to covalent and bulk metallic behavior in MgBen (n=2-12) clusters are discussed with the evolution of the size, and the data indicates Magnesium-doped Beryllium clusters already early appear some metallic-like features than host Be n clusters. By analyzing electronic properties of MgBen (n=2-12) clusters, it can be concluded that Mg-doped reduces the stabilities of Be clusters. ?2007 Chinese Physical Society.