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

Zhuhua Zhang; Wanlin Guo; Yitao Dai

doi:10.1063/1.3040007

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

Zhuhua Zhang
, Wanlin Guo
, Yitao Dai

Nanjing University of Aeronautics and Astronautics

科研成果: 期刊稿件 › 文章 › 同行评审

25 引用（Scopus）

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 Å 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.

源语言	英语
期刊论文编号	223108
期刊	Applied Physics Letters
卷	93
期	22
DOI	https://doi.org/10.1063/1.3040007
出版状态	已出版 - 2008
已对外发布	是

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N2 - 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 Å 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.

AB - 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 Å 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.

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

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