Structural and electronic properties of carbon nanotubes under hydrostatic pressures
Zhang Ying(张影)a)†, Cao Jue-Xian(曹觉先)a)b)c), and Yang Wei(杨薇)d)
a Department of Physics and Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Xiangtan University, Xiangtan 411105, China; b Department of Physics and Astronomy, University of California, Irvine, California 92697, USA; c Interdisciplinary Centre of Theoretical Studies and Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100080, China; dQuantum Materials Laboratory, Beijing University of Technology, Beijing 100022, China
Abstract We studied the structural and electronic properties 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 sp2-to-sp3 bonding transition, which is confirmed by recent experiments on deformed carbon nanotubes.
Received: 23 August 2007
Revised: 29 October 2007
Accepted manuscript online:
(Electronic structure of nanoscale materials and related systems)
Fund: Project supported by the National
Natural Science Foundation of China (Grant Nos 10674070 and
10674113) and the Scientific Research
Fund of Hunan Provincial Education Department of China (Grant No 05C105).
Cite this article:
Zhang Ying(张影), Cao Jue-Xian(曹觉先), and Yang Wei(杨薇) Structural and electronic properties of carbon nanotubes under hydrostatic pressures 2008 Chin. Phys. B 17 1881
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