Probing properties of boron α-tubes by ab initio calculations

被引：132

作者：

Singh, Abhishek K.

Sadrzadeh, Arta

Yakobson, Boris I. ^{[1
]}

机构：

[1] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77005 USA

来源：

NANO LETTERS | 2008年 / 8卷 / 05期

关键词：

D O I：

10.1021/nl073295o

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We investigate the properties of nanotubes obtained from recently described boron alpha-sheet, using density functional theory. Computations confirm their high stability and identify mechanical stiffness parameters. This allows one to further analyze the basic vibrations, including the radial breathing mode Raman frequency, f(RBM) = 210(nm/d) cm(-1). Careful relaxation reveals the curvature-induced buckling of certain atoms off the original plane. This distortion changes the overlap of the orbitals near the Fermi level and opens up the gap in narrow tubes, rendering them semiconducting. Wider tubes with the diameter d greater than or similar to 1.7 nm retain original metallic character of the a.-sheet. This combination of properties could make boron alpha-tubes (BT) an important material for electronic, bio- and chemical sensing, and optical applications.

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收藏

页码：1314 / 1317

页数：4

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