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

Ganji M.D.; Fereidoon A.; Jahanshahi M.Ghorbanzadeh Ahangari M.

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

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

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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 CC 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.

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来源
《Solid State Communications》 |2012年第16期|1526-1530|共5页
作者
Ganji M.D.; Fereidoon A.; Jahanshahi M.Ghorbanzadeh Ahangari M.;
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作者单位

Department of Chemistry, Islamic Azad University, Qaemshahr Branch, Qaemshahr, Iran;

Department of Mechanical Engineering, Semnan University, Semnan, Iran;

Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol University of Technology, Babol, Iran;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Curved SWCNT; C. Density functional theory; D. Young′s modulus; E. TEM;

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

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