Stability and electronic properties of atomistically-engineered 2D boron sheets

被引:173
作者
Lau, Kah Chun [1 ]
Pandey, Ravindra [1 ]
机构
[1] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA
关键词
D O I
10.1021/jp066719w
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
First principles calculations based on generalized-gradient approximation to density functional theory are performed to study structural and electronic properties of the 2D sheets consisting of the elemental boron. The results find that the boron sheet can be stable and can possess metallic or semiconducting character depending on its atomistic configuration. The unique features present in the electronic properties of the buckled {1212} and reconstructed {1221} sheets would lead to a significant variation on electronic and mechanical properties of the corresponding single-walled boron nanotubes.
引用
收藏
页码:2906 / 2912
页数:7
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