期刊
PHYSICAL REVIEW B
卷 81, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.201405
关键词
-
资金
- SNF
Endohedrally doped Si(20) fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory. For a wide range of metal-doping atoms, it was sufficient to explore the Born-Oppenheimer surface for only a moderate number of local minima to find structures that clearly differ from the initial endohedral cages but are considerably more favorable in terms of energy. Previously proposed structures are thus all metastable.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据