Freestanding (3,0) boron nitride nanotube: Expected to be stable well over room temperature

被引：25

作者：

Zhang, Zhuhua ^{[1
]}

Guo, Wanlin ^{[1
]}

Dai, Yitao ^{[1
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Inst Nano Sci, Nanjing 210016, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2008年 / 93卷 / 22期

关键词：

ab initio calculations; boron compounds; carbon nanotubes; III-V semiconductors; molecular dynamics method; semiconductor nanotubes;

D O I：

10.1063/1.3040007

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

By semiempirical molecular dynamics simulations and ab initio total energy calculations, the freestanding (3,0) boron nitride nanotube (BNNT) with a diameter of 2.7 A is expected to be stable well over room temperature with remarkably higher stability than the experimentally reported (2,2) carbon nanotube. We elucidate the underlying physics by examining the variation in surface dipole and charge reordering driven by geometrical relaxation. In addition, the (3,0) BNNT can become globally stable when encapsulated in a larger BNNT.

引用

页数：3

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