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The structure relaxation of carbon nanotube
Zhou, X; Chen, H; Zhou, JJ; Ou-Yang, ZC; Zhou, X , Acad Sinica, Inst Theoret Phys, POB 2735, Beijing 100080, Peoples R China.
2001
发表期刊PHYSICA B
ISSN0921-4526
卷号304期号:40912页码:86-90
摘要A simple macroscopic continuum elasticity theory (CET) is used to calculate the structure relaxation of a single-wall carbon nanotube (SWNT), an analytic formula is obtained. We also expand an atomic scale three-parameter empirical model (Lenosky et al., Nature 355 (1992) 333) in order to correctly describe the bond-length change effects. The structure relaxation of SWNT expected by the model is in good agreement with our CET results, and very consistent with the previous calculation from a first principles local density functional approximation. Using the expanded Lenosky model, we calculate the strain energy of a bending tube. The obtained results are in agreement with the previous theoretical expectation. It shows that the model may be a good simple replacement of some more sophisticated methods for determining carbon networks deformations. (C) 2001 Elsevier Science B.V. All rights reserved.
部门归属Acad Sinica, Inst Theoret Phys, Beijing 100080, Peoples R China; Tsing Hua Univ, Ctr Adv Study, Beijing 100084, Peoples R China
关键词Electronic-structure Elastic Properties Tubules Fullerenes Energy
学科领域Physics
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收录类别SCI
WOS记录号WOS:000170591900013
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被引频次:11[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/311006/13674
专题1978-2010年知识产出
通讯作者Zhou, X , Acad Sinica, Inst Theoret Phys, POB 2735, Beijing 100080, Peoples R China.
推荐引用方式
GB/T 7714
Zhou, X,Chen, H,Zhou, JJ,et al. The structure relaxation of carbon nanotube[J]. PHYSICA B,2001,304(40912):86-90.
APA Zhou, X,Chen, H,Zhou, JJ,Ou-Yang, ZC,&Zhou, X , Acad Sinica, Inst Theoret Phys, POB 2735, Beijing 100080, Peoples R China..(2001).The structure relaxation of carbon nanotube.PHYSICA B,304(40912),86-90.
MLA Zhou, X,et al."The structure relaxation of carbon nanotube".PHYSICA B 304.40912(2001):86-90.
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