Static polarizability of carbon nanotubes: ab initio independent-particle calculations

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	Static polarizability of carbon nanotubes: ab initio independent-particle calculations
	Guo, GY ; Chu, KC ; Wang, DS ; Duan, CG
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2004
卷号	30 期号:3-4 页码:269
关键词	AUGMENTED-WAVE METHOD OPTICAL-PROPERTIES MOLECULAR-DYNAMICS METALS
ISSN号	0927-0256
通讯作者	Guo, GY (reprint author), Natl Taiwan Univ, Dept Phys, 1 Sec 4 Roosevelt Rd, Taipei 10617, Taiwan.
中文摘要	An ab initio study of the static polarizability of the carbon nanotubes within density functional theory in local density and independent-particle approximations has been performed. Full-potential projected augmented wave method was used. Specifically, the static dielectric function epsilon(0) and electric polarizability alpha(0) of a number of the armchair [(3,3),(5,5),(10,10),(15,15),(20,20)], zigzag [(5,0),(10,0),(15,0),(16,0),(20,0)] and chiral [(4,2),(6,2),(6,4),(8,4), (10,5)] carbon nanotubes have been calculated. The underlying atomic structure of the carbon nanotubes was determined theoretically. The calculated static polarizability alpha(0) for the nanotubes is rather anisotropic with alpha(0) for electric field parallel to the tube axis (Eparallel to(z) over cap) being two to three times larger than that for electric field perpendicular to the tube axis (E perpendicular to (z) over cap). This anisotropy is further enhanced by up to a factor of five when the depolarization effects for E perpendicular to (z) over cap is taken into account by a classical correction. For both electric field polarizations, alpha(0) is roughly proportional to the square of the tube diameter, suggesting that it is independent of the chirality and the details of the electronic structure of the nanotubes. (C) 2004 Elsevier B.V. All rights reserved.
收录类别	SCI
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/53059]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Guo, GY,Chu, KC,Wang, DS,et al. Static polarizability of carbon nanotubes: ab initio independent-particle calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2004,30(3-4):269.
APA	Guo, GY,Chu, KC,Wang, DS,&Duan, CG.(2004).Static polarizability of carbon nanotubes: ab initio independent-particle calculations.COMPUTATIONAL MATERIALS SCIENCE,30(3-4),269.
MLA	Guo, GY,et al."Static polarizability of carbon nanotubes: ab initio independent-particle calculations".COMPUTATIONAL MATERIALS SCIENCE 30.3-4(2004):269.