文献类型：期刊文献

英文题名：First principles study of lowest energy structures and electronic properties of GenB(n = 13-19) clusters

作者：Jing, Qun[1]; Zhang, Jun[1]; Wang, Qing-Lin[1]; Luo, You-Hua[1,2]

机构：[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

年份：2007

卷号：56

期号：8

起止页码：4477

外文期刊名：Wuli Xuebao/Acta Physica Sinica

收录：EI(收录号：20073510790498)

语种：英文

摘要：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.