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Author:

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

Indexed by:

EI Scopus SCIE CSCD

Abstract:

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.

Keyword:

hydrostatic pressure molecular dynamics carbon nanotubes

Author Community:

  • [ 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

Reprint Author's Address:

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

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Source :

CHINESE PHYSICS B

ISSN: 1674-1056

Year: 2008

Issue: 5

Volume: 17

Page: 1881-1886

1 . 7 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 12

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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