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作者:

Zhang Ying (Zhang Ying.) | Cao Jue-Xian (Cao Jue-Xian.) | Yang Wei (Yang Wei.)

收录:

EI Scopus SCIE CSCD

摘要:

We studied the structural and electronic proper-ties of carbon nanotubes under hydrostatic pressures based on molecular dynamics simulations and first principles band structure calculations. It is found that carbon nanotubes experience a hard-to-soft transition as external pressure increases. The bulk modulus of soft phase is two orders of magnitude smaller than that of hard phase. The band structure calculations show that band gap of (10, 0) nanotube increases with the increase of pressure at low pressures. Above a critical pressure (5.70GPa), band gap of (10, 0) nanotube drops rapidly and becomes zero at 6.62GPa. Moreover, the calculated charge density shows that a large pressure can induce an sp(2)-to-Sp(3) bonding transition, which is confirmed by recent experiments on deformed carbon nanotubes.

关键词:

carbon nanotubes hydrostatic pressure molecular dynamics

作者机构:

  • [ 1 ] [Zhang Ying]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
  • [ 2 ] [Cao Jue-Xian]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
  • [ 3 ] [Zhang Ying]Xiangtan Univ, Minist Educ, Key Lab Low Dimensional Mat & Applicat Technol, Xiangtan 411105, Peoples R China
  • [ 4 ] [Cao Jue-Xian]Xiangtan Univ, Minist Educ, Key Lab Low Dimensional Mat & Applicat Technol, Xiangtan 411105, Peoples R China
  • [ 5 ] [Cao Jue-Xian]Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA
  • [ 6 ] [Cao Jue-Xian]Chinese Acad Sci, Interdisciplinary Ctr Theoret Studies, Beijing 100080, Peoples R China
  • [ 7 ] [Cao Jue-Xian]Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
  • [ 8 ] [Yang Wei]Beijing Univ Technol, Quantum Mat Lab, Beijing 100022, Peoples R China

通讯作者信息:

  • [Zhang Ying]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China

电子邮件地址:

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来源 :

CHINESE PHYSICS B

ISSN: 1674-1056

年份: 2008

期: 5

卷: 17

页码: 1881-1886

1 . 7 0 0

JCR@2022

ESI学科: PHYSICS;

JCR分区:4

被引次数:

WoS核心集被引频次: 12

SCOPUS被引频次:

ESI高被引论文在榜: 0 展开所有

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