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	Effect of ending surface on energy and Young's modulus of single-walled carbon nanotubes studied using linear scaling quantum mechanical method
	Cai, J. ; Wang, Y. D. ; Wang, C. Y.
	2010-10-12 ; 2010-10-12
关键词	Effect of ending surface Single-walled carbon nanotube Young's modulus Linear-scaling method and density functional tight-binding TIGHT-BINDING METHOD ELECTRONIC-STRUCTURE LENGTH DEPENDENCE DENSITY PSEUDOPOTENTIALS SIMULATIONS ELEMENTS Physics, Condensed Matter
中文摘要	By using a linear scaling self-consistent charge, density functional tight-binding (SCC-DFrB) method and an ab intio Dmol3 calculation, the energy and Young's modulus as a function of tube length for (10, 0) single-walled carbon nanotubes (SWCNTs) are investigated. It was found that with increasing the length of SWCNTs the Young's modulus increases rapidly, then, there is a slow increase, which ultimately approaches a constant value after the length is increased to similar to 20nm, whereas a reversed variation tendency was found for the average energy of atoms in SWCNTs with a change of the tube length. We found that the characters of the length-dependent energy and Young's modulus stem from the changed P-y-DOS of atoms in the ending region of the tube. Here one simple formula is proposed for quantitatively explaining the length-dependent energy and modulus. (C) 2009 Elsevier B.V. All rights reserved.
语种	英语 ; 英语
出版者	ELSEVIER SCIENCE BV ; AMSTERDAM ; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81400]
专题	清华大学
推荐引用方式 GB/T 7714	Cai, J.,Wang, Y. D.,Wang, C. Y.. Effect of ending surface on energy and Young's modulus of single-walled carbon nanotubes studied using linear scaling quantum mechanical method[J],2010, 2010.
APA	Cai, J.,Wang, Y. D.,&Wang, C. Y..(2010).Effect of ending surface on energy and Young's modulus of single-walled carbon nanotubes studied using linear scaling quantum mechanical method..
MLA	Cai, J.,et al."Effect of ending surface on energy and Young's modulus of single-walled carbon nanotubes studied using linear scaling quantum mechanical method".(2010).

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