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A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes
Jiang, Jin-Wu; Tang, Hui; Wang, Bing-Shen; Su, Zhao-Bin; Jiang, JW , Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
2008
发表期刊JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
卷号20期号:4页码:-
摘要In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.
部门归属[Jiang, JW; Tang, H; Su, ZB] Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China; [Wang, BS] Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China; [Wang, BS] Chinese Acad Sci, State Key Lab Semicond Superlattice & Microstruct, Beijing 100083, Peoples R China; [Su, ZB] Tsinghua Univ, Ctr Adv Study, Beijing 100084, Peoples R China
关键词Nanoscale Graphitic Tubules Youngs Modulus Mechanical-properties Channels Raman Crystals Strain
学科领域Physics
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收录类别SCI
WOS记录号WOS:000252923200030
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被引频次:17[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/5589
专题理论物理所1978-2010年知识产出
通讯作者Jiang, JW , Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
推荐引用方式
GB/T 7714
Jiang, Jin-Wu,Tang, Hui,Wang, Bing-Shen,et al. A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2008,20(4):-.
APA Jiang, Jin-Wu,Tang, Hui,Wang, Bing-Shen,Su, Zhao-Bin,&Jiang, JW , Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China.(2008).A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes.JOURNAL OF PHYSICS-CONDENSED MATTER,20(4),-.
MLA Jiang, Jin-Wu,et al."A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes".JOURNAL OF PHYSICS-CONDENSED MATTER 20.4(2008):-.
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