Elastic properties of SWCNTs with curved morphology: Density functional tight binding based treatment

被引:21
作者
Ganji, M. D. [2 ]
Fereidoon, A. [1 ]
Jahanshahi, M. [3 ]
Ahangari, M. Ghorbanzadeh [1 ]
机构
[1] Semnan Univ, Dept Mech Engn, Semnan, Iran
[2] Islamic Azad Univ, Dept Chem, Qaemshahr Branch, Qaemshahr, Iran
[3] Babol Univ Technol, Fac Chem Engn, Nanotechnol Res Inst, Babol Sar, Iran
关键词
Curved SWCNT; Density functional theory; Young's modulus; TEM; WALLED CARBON NANOTUBES; MOLECULAR-DYNAMICS; YOUNGS MODULUS; SIMULATIONS;
D O I
10.1016/j.ssc.2012.06.005
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The self-consistent charge density functional based tight-binding method is used to calculate the effect of curvature on the structure, average energy of atoms and Young's modulus of armchair single-wall carbon nanotubes (SWCNTs) under axial strains. We found that as the amount of curvature increases, the average energy of atoms and the Young's modulus decrease and the equilibrium C-C distance increases for (7,7) SWCNTs. However, we also found that the average energy of atoms and Young's modulus of (5,5) SWCNTs are weakly affected by increasing the amount of curvature. Our results also show that the average energy of atoms and Young's modulus of smaller diameter armchair nanotubes are smaller than that of the larger diameter ones. (C) 2012 Elsevier Ltd. All rights reserved.
引用
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页码:1526 / 1530
页数:5
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