Spin transport properties of single metallocene molecules attached to   single-walled carbon nanotubes via nickel adatoms

doi:10.1063/1.3603446

CORC > 北京大学 > 信息科学技术学院

	Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
	Wei, Peng ; Sun, Lili ; Benassi, Enrico ; Shen, Ziyong ; Sanvito, Stefano ; Hou, Shimin
刊名	journal of chemical physics
	2011
关键词	ab initio calculations adsorption binding energy carbon nanotubes cobalt compounds density functional theory electronic density of states Fermi level Green&apos iron compounds magnetoelectronics molecular magnetism nickel compounds organometallic compounds SCF calculations spin polarised transport surface states ELECTRONIC DEVICES SPINTRONICS TRANSISTORS s function methods
DOI	10.1063/1.3603446
英文摘要	The spin-dependent transport properties of single ferrocene, cobaltocene, and nickelocene molecules attached to the sidewall of a (4,4) armchair single-walled carbon nanotube via a Ni adatom are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with the spin density functional theory. Our calculations show that the Ni adatom not only binds strongly to the sidewall of the nanotube, but also maintains the spin degeneracy and affects little the transmission around the Fermi level. When the Ni adatom further binds to a metallocene molecule, its density of states is modulated by that of the molecule and electron scattering takes place in the nanotube. In particular, we find that for both cobaltocene and nickelocene the transport across the nanotube becomes spin-polarized. This demonstrates that metallocene molecules and carbon nanotubes can become a promising materials platform for applications in molecular spintronics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3603446]; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000292331900052&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 8; ARTICLE; 24; 244704; 134
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151835]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Wei, Peng,Sun, Lili,Benassi, Enrico,et al. Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms[J]. journal of chemical physics,2011.
APA	Wei, Peng,Sun, Lili,Benassi, Enrico,Shen, Ziyong,Sanvito, Stefano,&Hou, Shimin.(2011).Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms.journal of chemical physics.
MLA	Wei, Peng,et al."Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms".journal of chemical physics (2011).