First principles results of structural and electronic properties of ZnS clusters

被引：0
|
作者：
D L LALSARE
ANJALI KSHIRSAGAR
机构：
[1] University of Pune,Department of Physics
来源：
Bulletin of Materials Science | 2012年 / 35卷
关键词：
Projector augmented wave method; fragmentation paths; HOMO–LUMO gap;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We present results of the study of ZnnSn (1 ≤ n ≤ 9) clusters, using the density functional formalism and projector augmented wave method within the generalized gradient approximation. Along with the structural and electronic properties, nature of bonding and overall stability of clusters has been studied.
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页码：1055 / 1062
页数：7
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