Study of the electronic and the structural properties of small molybdenum clusters via projector augmented wave pseudopotential calculations

被引：0
作者：
Byeong June Min
机构：
[1] Daegu University,Department of Physics
来源：
Journal of the Korean Physical Society | 2015年 / 66卷
关键词：
Ab-initio calculation; Small Mo clusters;
D O I：
暂无
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学科分类号：
摘要：
We studied the structural and the electronic properties of small molybdenum (Mo) clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations with plane-wave basis functions. Our results show that the 4s- and 4p-semicore states play important roles in the description of small Mo clusters. Also, the dimerization tendency observed in previous theoretical calculations is significantly reduced when the semicore states are explicitly included as the valence states.
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页码：209 / 213
页数：4
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