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第一性原理对NaBen(n=1—12)团簇最低能量结构及其电子性质的研究
引用本文:葛桂贤,井群,杨致,闫玉丽,雷雪玲,赵文杰,王清林,罗有华.第一性原理对NaBen(n=1—12)团簇最低能量结构及其电子性质的研究[J].物理学报,2006,55(9):4548-4552.
作者姓名:葛桂贤  井群  杨致  闫玉丽  雷雪玲  赵文杰  王清林  罗有华
作者单位:(1)河南大学物理与信息光电子学院理论物理研究所,开封 475004; (2)河南大学物理与信息光电子学院理论物理研究所,开封 475004;华东理工大学理学院,上海 200237
摘    要:从第一性原理出发对NaBen(n=1—12)团簇的最低能量结构和电子性质进行了研究.结果表明,掺杂原子(Na)导致主团簇Ben的几何结构发生显著变化;出现了共价键和金属键的成键特性;Na-Be最近邻间距和能隙随着团簇尺寸的增加出现了振荡;n=4是团簇的幻数. 关键词: n团簇')" href="#">NaBen团簇 最低能量结构 电子性质

关 键 词:NaBen团簇  最低能量结构  电子性质
文章编号:1000-3290/2006/55(09)/4548-05
收稿时间:12 8 2005 12:00AM
修稿时间:2005-12-082006-03-23

First-principles study of the lowest energy structures and electronic properties of NaBen (n=1-12) clusters
Ge Gui-Xian,Jing Qun,Yang Zhi,Yan Yu-Li,Lei Xue-Ling,Zhao Wen-Jie,Wang Qing-Lin,Luo You-Hua.First-principles study of the lowest energy structures and electronic properties of NaBen (n=1-12) clusters[J].Acta Physica Sinica,2006,55(9):4548-4552.
Authors:Ge Gui-Xian  Jing Qun  Yang Zhi  Yan Yu-Li  Lei Xue-Ling  Zhao Wen-Jie  Wang Qing-Lin  Luo You-Hua
Institution:1 Institute of Theoretical Physics, School of Physics and Information Optoelectronies, Henan University, Kaifeng 475004, China ; 2 School of Science , East China University of Science and Technology, Shanghai 200237, China
Abstract:The geometric configuration and electronic structure of NaBen (n=1—12) clusters have been studied by using density functional theory (DFT).The results show that the atomic structures of NaBen (n=1—12) clusters are significantly different from the host geometries; the nearest inter-atomic distances of Na-Be and the energy gaps (HOMO-LUMO) oscillate with increasing size. It is found that at size n=4, 6 and 9, the clusters are more stable than neighboring ones, especially the NaBe4 cluster. Also, the evolution with increasing size for the electronic properties of NaBen (n=1—12) clusters are discussed.
Keywords:NaBen clusters  lowest-energy structures  electronic properties
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