What is the ground-state structure of the thinnest Si nanowires?

被引:106
作者
Zhao, YF
Yakobson, BI [1 ]
机构
[1] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77005 USA
[2] Rice Univ, Dept Chem, Houston, TX 77005 USA
关键词
D O I
10.1103/PhysRevLett.91.035501
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Pristine silicon whiskers are compared through energy analysis by separating the surface, edge, and bulk contributions, and by energy computation for a variety of structures and diameters d. It is shown that for d<6 nm a polycrystalline wire of five-fold symmetry, rather than single-crystal types, represents the ground state. It remains stable in molecular dynamics tests up to similar to1000 K. Its specific surface reconstruction also stands out in that it favors kinetics of whisker growth and thus appears potentially realizable.
引用
收藏
页码:035501/1 / 035501/4
页数:4
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