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Density Functional Theory Study of Structure and Electronic Properties ofMgBen (n=2-12) Clusters
Gui-xian Ge*,Yu-li Yan,Feng-zhu Ren,Xue-ling Lei,Zhi Yang,Wen-jie Zhao,Qin-lin Wang,You-hua Luo
1.Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China;2.Institute for Theoretical Physics, Henan University, Kaifeng 475001, China
Abstract:
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 Ben clusters. By analyzing electronic properties of MgBen (n=2-12) clusters, it can be concluded that Mg-doped reduces the stabilities of Be clusters.
Key words:  DFT, MgBen cluster, Equilibrium geometry, Electronic property
FundProject:the National Natural Science Foundation of China (No.10174086)
利用密度泛函理论对MgBen(n=2-12)团簇的结构及其电子性质
葛桂贤*1,2, 闫玉丽2, 任风竹2, 雷雪玲2, 杨致2, 赵文杰2, 王清林2, 罗有华2,3
1.石河子大学师范学院,石河子832003;2.河南大学物理与信息光电子学院理论物理研究所,开封475001;3.华东理工大学理学院,上海200237
摘要:
利用密度泛函理论对MgBen(n=2-12)团簇的结构和电子性质进行了研究. 较高的能隙和结合能都表明,3和9是团簇的幻数;随着团簇尺寸的增加,Be原子间的相互作用由范德瓦尔斯到共价键以及金属键过渡. 与Be主团簇相比,MgBen(n=2-12)团簇较早地出现了金属性. 通过电子性质的分析发现,掺杂Mg原子降低了主团簇的稳定性.
关键词:  密度泛函理论,MgBen团簇,最低能量结构,电子性质
DOI:10.1088/1674-0068/20/05/518-524
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