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	Theoretical investigation of a single molecule device: geometrical configurations and electronic properties
	Yuan Zhe ; Su Chang-Rong ; Zhang Shi-Zhong ; Li Jia-Ming
	2010-05-06 ; 2010-05-06
关键词	Theoretical or Mathematical/ ab initio calculations electronic structure molecular dynamics method molecular electronics organic compounds/ single molecule device geometrical configurations electronic properties first-principle molecular dynamics simulations molecular geometrical configurations electronic structures mechanically controllable break junction technique electrode distance/ B2230 Molecular electronics
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.
语种	英语 ; 英语
出版者	Chinese Phys. Soc ; China
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/15347]
专题	清华大学
推荐引用方式 GB/T 7714	Yuan Zhe,Su Chang-Rong,Zhang Shi-Zhong,et al. Theoretical investigation of a single molecule device: geometrical configurations and electronic properties[J],2010, 2010.
APA	Yuan Zhe,Su Chang-Rong,Zhang Shi-Zhong,&Li Jia-Ming.(2010).Theoretical investigation of a single molecule device: geometrical configurations and electronic properties..
MLA	Yuan Zhe,et al."Theoretical investigation of a single molecule device: geometrical configurations and electronic properties".(2010).

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