Theoretical investigation of a single molecule device: Geometrical configurations and electronic properties

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	Theoretical investigation of a single molecule device: Geometrical configurations and electronic properties
	Yuan, Z ; Su, CR ; Zhang, SZ ; Li, JM
刊名	CHINESE PHYSICS LETTERS
	2004
卷号	21 期号:3 页码:568
关键词	TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET TRANSITION PSEUDOPOTENTIALS JUNCTION
ISSN号	0256-307X
通讯作者	Yuan, Z (reprint author), Tsing Hua Univ, Dept Phys, Ctr Atom & Mol Nanosci, Beijing 100084, Peoples R China.
中文摘要	Using the first-principle molecular dynamics simulations, we have studied the molecular geometrical configurations as well as the corresponding electronic structures of a single molecule device assembled by the mechanically controllable break junction technique with variations of the electrode distance. There are some very interesting features varying with the electrode distance.
收录类别	SCI
语种	英语
公开日期	2013-09-23
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/45634]
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	Yuan, Z,Su, CR,Zhang, SZ,et al. Theoretical investigation of a single molecule device: Geometrical configurations and electronic properties[J]. CHINESE PHYSICS LETTERS,2004,21(3):568.
APA	Yuan, Z,Su, CR,Zhang, SZ,&Li, JM.(2004).Theoretical investigation of a single molecule device: Geometrical configurations and electronic properties.CHINESE PHYSICS LETTERS,21(3),568.
MLA	Yuan, Z,et al."Theoretical investigation of a single molecule device: Geometrical configurations and electronic properties".CHINESE PHYSICS LETTERS 21.3(2004):568.