期刊
PHYSICA B-CONDENSED MATTER
卷 352, 期 1-4, 页码 156-163出版社
ELSEVIER
DOI: 10.1016/j.physb.2004.07.005
关键词
carbon nanotubes; molecular dynamics; Young's modulus; potential function
Based on molecular dynamics (MD) simulation, the Young's moduli of carbon nanotubes are studied. The interatomic short-range interaction and long-range interaction of carbon nanotubes are represented by a second generation reactive empirical bond order (REBO) potential and Lennard-Jones (U) potential, respectively. The obtained potential expression is used to calculate the total potential energies of carbon nanotubes. Three types of single-walled carbon nanotubes (SWCNTs), armchair, zigzag and chiral tubules, are calculated, respectively. The computational results show that the Young's moduli of SWCNTs are in the range of 929.8+/-11.5 GPa. From the simulation, the Young's moduli of SWCNTs are weakly affected by the tube chirality and tube radius. The numeric results are in good agreement with the existing experimental results. (C) 2004 Elsevier B.V. All rights reserved.
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