Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle

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	Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle
	D. Chen; T. Sasaki; J. Tang; L. C. Qin
	2008
发表期刊	Physical Review B
ISSN	1098-0121
卷号	77 期号:12
摘要	We have studied the effects of uniaxial pressure on the geometric structure and the electronic structure of single-walled carbon nanotube bundles theoretically. The local-density approximation in the density-functional theory has been applied to three types of carbon nanotube bundles, made up of the (8, 0), (10, 0), and (11, 0) tubes under uniaxial pressure perpendicular to the tubule axis. In all these types of bundles, an abrupt change is observed in the deformation of the tubes and their configuration at a certain pressure. It is also found that, despite a similar change of the lattice constants of the bundle, the deformation and the configuration of the tubes depend strongly on their types: While the (8, 0) tube bundle has a dense structure at high pressures, larger tube bundles prefer a loose one. All types of bundles, which are calculated to be semiconducting, exhibit a semiconductor-metal transition before or at the beginning of the abrupt change of the lattice constants when they are deformed by the uniaxial pressure. The pressure effect on the energy gap, however, is not monotonous: a decrease and an upturn followed by its disappearance. By analyzing the atomic arrangement, the band structure, and the wave functions of the three types of carbon nanotube bundles, the relationship between them is also established.
部门归属	[chen, dong; sasaki, taizo] natl inst mat sci, computat mat sci ctr, tsukuba, ibaraki 3050047, japan. [chen, dong] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [tang, jie] natl inst mat sci, nanomat res grp 1d, tsukuba, ibaraki 3050047, japan. [qin, lu-chang] univ n carolina, wm keck lab atom imaging & manipulat, dept phys & astron, chapel hill, nc 27599 usa. [qin, lu-chang] univ n carolina, curriculum appl mat sci, chapel hill, nc 27599 usa.;chen, d (reprint author), natl inst mat sci, computat mat sci ctr, tsukuba, ibaraki 3050047, japan
关键词	Total-energy Calculations Band-gap Modification High-pressure Microtubules
URL	查看原文
WOS记录号	WOS:000254543000129
引用统计	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.imr.ac.cn/handle/321006/32662
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Chen,T. Sasaki,J. Tang,et al. Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle[J]. Physical Review B,2008,77(12).
APA	D. Chen,T. Sasaki,J. Tang,&L. C. Qin.(2008).Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle.Physical Review B,77(12).
MLA	D. Chen,et al."Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle".Physical Review B 77.12(2008).