CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2011, Vol. 28 ›› Issue (5): 781-785.

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Ab-initio Study on Elastic Properties of Single Wall Carbon Nanotubes

ZHANG Liyun, GU Xuewen, SONG Rongli, ZHANG Na   

  1. Basic Department of Military Ttansportation College, Tianjin 300161
  • Received:2010-09-10 Revised:2011-02-22 Online:2011-09-25 Published:2011-09-25

Abstract: Hartree-Fock and hybrid DFT and Hartree-Fock methods am used to calculate Young modulus of carbon nanotubos on the basis of ab-initio theory with program Crystal03.Calculated result with Hartree-Fock approximation agrees with other theoretical and experimental ones-Result with hybrid DFT and Hartree-Fock is smaller.Young's modulus of C nanotube depends on geometric structure and electronic structure as well.

Key words: single wall carbon nanotubo, basis set of nanotubes, Young modulus

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