First principle study of unzipped boron nitride nanotubes

被引：11

作者：

Azadi, Sam ^{[1
,2
,3
]}

Moradian, Rostam ^{[2
,3
,4
]}

机构：

[1] SISSA, Int Sch Adv Studies, I-34151 Trieste, Italy

[2] Razi Univ, Fac Sci, Dept Phys, Kermanshah, Italy

[3] Razi Univ, Nano Sci & Nano Technol Res Ctr, Kermanshah, Italy

[4] Inst Res Fundamental Sci IPM, Dept Nanosci, Computat Phys Lab, Tehran, Iran

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 04期

关键词：

Density functional theory; Band structure calculations; Boron nitride nanostructures; GRAPHENE NANORIBBONS; CARBON NANOTUBES;

D O I：

10.1016/j.physleta.2009.11.040

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Systematic first principle calculations have been used to explain the dangling bonds behaviour in the rolling Up of a boron nitride nanoribbon (BNNR) to construct a single-walled boron nitride nanotube (BNNT). We found in armchair BNNR two degenerate dangling bonds split and move up to higher energies due to symmetry breaking of system. While in zigzag BNNR changing the topology of system does not affect on metallic features of the band structure, but in unzipped BNNT case a metallic-semimetallic phase transition Occurs. Considering the width dependent electronic properties of hydrogen passivated armchair BNNRs, exhibit zigzag behaviour of energy gap in agreement with previous results. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：605 / 609

页数：5

共 25 条

[21] Electronic and magnetic properties of nanographite ribbons [J].