Low-bias conductance of single benzene molecules contacted by direct   Au-C and Pt-C bonds

doi:10.1088/0957-4484/21/49/495202

CORC > 北京大学 > 信息科学技术学院

	Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bonds
	Ma, Guohui ; Shen, Xin ; Sun, Lili ; Zhang, Ruoxing ; Wei, Peng ; Sanvito, Stefano ; Hou, Shimin
刊名	nanotechnology
	2010
关键词	ELECTRON-TRANSPORT JUNCTIONS DEVICES
DOI	10.1088/0957-4484/21/49/495202
英文摘要	The electronic transport properties of a single benzene molecule connected to gold and platinum electrodes through the direct Au-C or Pt-C bond are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function (NEGF) formalism with density functional theory (DFT). Our calculations show that the benzene molecule can bind to the Au(111) surface via direct Au-C bond at the adatom, atop and bridge sites. The largest zero-bias conductance is calculated for the bridge site but it is only G = 0.37G(0) (G(0) = 2e(2)/h). In contrast benzene binds to the Pt(111) surface via direct Pt-C bond only at the adatom and atop sites. When the binding site is the adatom a stable molecular junction forms with a zero-bias conductance as large as 1.15G(0). This originates from the efficient coupling between the extended pi-type highest occupied molecular orbital of benzene and the conducting states of the Pt electrodes via the 5d(xz) atomic orbital of the adatoms. The calculated transmission is robust to the choice of DFT functionals, illustrating the potential of the Pt-C bond for constructing future molecular electronic devices.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000284378700005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; SCI(E); EI; PubMed; 16; ARTICLE; 49; 495202; 21
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151854]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Ma, Guohui,Shen, Xin,Sun, Lili,et al. Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bonds[J]. nanotechnology,2010.
APA	Ma, Guohui.,Shen, Xin.,Sun, Lili.,Zhang, Ruoxing.,Wei, Peng.,...&Hou, Shimin.(2010).Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bonds.nanotechnology.
MLA	Ma, Guohui,et al."Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bonds".nanotechnology (2010).