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

CORC > 半导体研究所 > 中国科学院半导体研究所 > 中国科学院半导体研究所（2009年前）

	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, JW ; Tang, H ; Wang, BS ; Su, ZB
刊名	journal of physics-condensed matter
	2008
卷号	20 期号:4 页码:art. no. 045228
关键词	NANOSCALE GRAPHITIC TUBULES YOUNGS MODULUS MECHANICAL-PROPERTIES CHANNELS RAMAN CRYSTALS STRAIN
ISSN号	0953-8984
通讯作者	jiang, jw, chinese acad sci, inst theoret phys, beijing 100080, peoples r china. 电子邮箱地址: jwjiang@itp.ac.cn
中文摘要	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.
学科主题	半导体物理
收录类别	SCI
语种	英语
公开日期	2010-03-08
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/6878]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Jiang, JW,Tang, H,Wang, BS,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):art. no. 045228.
APA	Jiang, JW,Tang, H,Wang, BS,&Su, ZB.(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),art. no. 045228.
MLA	Jiang, JW,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):art. no. 045228.