Effects of the covalent linker groups on the spin transport properties   of single nickelocene molecules attached to single-walled carbon   nanotubes

doi:10.1063/1.4721628

CORC > 北京大学 > 信息科学技术学院

	Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes
	Wei, Peng ; Sun, Lili ; Benassi, Enrico ; Shen, Ziyong ; Sanvito, Stefano ; Hou, Shimin
刊名	journal of chemical physics
	2012
关键词	ELECTRONIC DEVICES QUANTUM-INTERFERENCE SPINTRONICS 1ST-PRINCIPLES SPECTROSCOPY CONDUCTANCE CHEMISTRY FORMALISM
DOI	10.1063/1.4721628
英文摘要	The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted with one nickelocene molecule. In particular we investigate how the electron transport becomes spin-polarized depending on the specific linking group bonding nickelocene to the nanotube. We consider as linkers both aziridine and pyrrolidine rings and the amide group. Our calculations show that, at variance with aziridine, both pyrrolidine and amide, do alter the sp(2) character of the binding site of the nanotube and thus affect the transmission around the Fermi level. However, only aziridine allows transferring the spin polarization of the nickelocene to the nanotube, whose conductance at the Fermi level becomes spin-polarized. This suggests the superiority of aziridine as a linker for grafting magnetic molecules onto carbon nanotubes with efficient spin filtering functionality. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4721628]; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000304303500037&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 2; ARTICLE; 19; 194707; 136
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151828]
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. Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes[J]. journal of chemical physics,2012.
APA	Wei, Peng,Sun, Lili,Benassi, Enrico,Shen, Ziyong,Sanvito, Stefano,&Hou, Shimin.(2012).Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes.journal of chemical physics.
MLA	Wei, Peng,et al."Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes".journal of chemical physics (2012).