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第一性原理对GenB(n=12—19)团簇的最低能量结构及其电子性质的研究
引用本文:井群,张俊,王清林,罗有华.第一性原理对GenB(n=12—19)团簇的最低能量结构及其电子性质的研究[J].物理学报,2007,56(8):4477-4483.
作者姓名:井群  张俊  王清林  罗有华
作者单位:(1)河南大学物理与电子学院,开封 475004; (2)河南大学物理与电子学院,开封 475004;华东理工大学理学院,上海 200237
摘    要:利用第一性原理在广义梯度近似下,研究了GenB(n=12—19)团簇的结构和电子性质. 结果表明:GenB(n=12—19)团簇具有较大的能隙;这些团簇的最低能量结构包含有Ge9或Ge10结构单元;B原子嵌套在Gen团簇中和B原子替代Gen+1团簇的Ge原子是构成Gen 关键词nB团簇')" href="#">GenB团簇 最低能量结构 电子性质

关 键 词:GenB团簇  最低能量结构  电子性质
文章编号:1000-3290/2007/56(08)/4477-07
收稿时间:2006-11-21
修稿时间:2006-11-21

First principles study of lowest energy structures and electronic properties of GenB(n=12-19)clusters
Jing Qun,Zhang Jun,Wang Qing-Lin,Luo You-Hua.First principles study of lowest energy structures and electronic properties of GenB(n=12-19)clusters[J].Acta Physica Sinica,2007,56(8):4477-4483.
Authors:Jing Qun  Zhang Jun  Wang Qing-Lin  Luo You-Hua
Institution:1. School of Physics and Electronics, Henan University, Kaifeng 475004, China;2. School of Science, East China University of Science and Technology, Shanghai 200237, China
Abstract:The geometrical structures and electronic properties of GenB (n=12—19) clusters have been studied using first principles with generalized gradient approximation. The results show that GenB (n=12—19) clusters have large energy gap. The lowest energy structures of GenB (n=12—19) clusters have two different element, such as Ge9 and Ge10, cluster configuration. There are two different models capable of forming GenB clusters, which are the cluster with B atom concaved in Gen, and the cluster in which B substitutes Gen+1. 17 is the magic number of GenB (n=12—19) clusters.
Keywords:GenB clusters  lowest energy structures  electronic properties
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