Open AccessFirst principles study of lowest energy structures and electronic properties of GenB(n=12—19) clusters
Author(s) -
Qun Jing,
Jun Zhang,
Qinglin Wang,
Yuxiang Luo
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.4477
Subject(s) - cluster (spacecraft) , electronic structure , atomic physics , physics , materials science , atom (system on chip) , condensed matter physics , computer science , embedded system , programming language
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.