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	Bonding differences between single iron atoms versus iron chains with carbon nanotubes: First-principles calculations
	Sun, Yi ; Yang, Xiaobao ; Ni, Jun
	2010-05-06 ; 2010-05-06
关键词	TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET MOLECULAR-DYNAMICS METAL TRANSITION DIAMETER SPIN Physics, Condensed Matter
中文摘要	We have studied the adsorption of both single Fe atoms and Fe chains in carbon nanotubes by the first-principles methods. We find that a single Fe atom bonds stably with carbon nanotubes, while Fe chains do not bond stably with carbon nanotubes except for the small size nanotubes. The configurations for the d electrons in the single Fe atoms and in the Fe chains are very different. We propose a physical mechanism and show that the transfer energy of spin-up electrons in a half-filled d orbital to the spin-down electrons in another half-filled d orbital determines the bonding ability of single Fe atoms and Fe chains with carbon nanotubes. The results explain the experiment that Fe nanowires are easy to move inside the nanotubes.
语种	英语 ; 英语
出版者	AMER PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/15256]
专题	清华大学
推荐引用方式 GB/T 7714	Sun, Yi,Yang, Xiaobao,Ni, Jun. Bonding differences between single iron atoms versus iron chains with carbon nanotubes: First-principles calculations[J],2010, 2010.
APA	Sun, Yi,Yang, Xiaobao,&Ni, Jun.(2010).Bonding differences between single iron atoms versus iron chains with carbon nanotubes: First-principles calculations..
MLA	Sun, Yi,et al."Bonding differences between single iron atoms versus iron chains with carbon nanotubes: First-principles calculations".(2010).

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