Electronic transport across S(9) sulfur clusters

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	Electronic transport across S(9) sulfur clusters
	J. X. Yu; X. R. Chen; S. Sanvito
	2010
发表期刊	Physical Review B
ISSN	1098-0121
卷号	82 期号:8
摘要	The transport properties of S(9) clusters sandwiched between gold electrodes are investigated with a combination of density-functional theory and the nonequilibrium Green's-function method. In general we find a rather large conductance both when the cluster is oriented with its symmetry axis parallel to the transport direction and when it is perpendicular to it. In both cases the transmission is dominated by several closely spaced and extremely broad cluster molecular orbitals so that the transmission coefficient is almost flat around the gold Fermi level. This is only marginally affected by the external bias so that the I-V characteristic remains almost linear at least up to 1 V and for both the orientations. Furthermore the electron transport is only little affected by the bond length between the cluster and the electrodes, with the largest sensitivity found for the perpendicular orientation. Our results are rationalized by analyzing the device density of states projected over the various molecular orbitals.
部门归属	[yu, jing-xin; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [sanvito, stefano] trinity coll dublin, sch phys, dublin 2, ireland. [sanvito, stefano] trinity coll dublin, crann, dublin 2, ireland.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;x.r.chen@tom.com sanvitos@tcd.ie
关键词	Junction Conductance Ab-initio Approximation Contacts
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31661
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. X. Yu,X. R. Chen,S. Sanvito. Electronic transport across S(9) sulfur clusters[J]. Physical Review B,2010,82(8).
APA	J. X. Yu,X. R. Chen,&S. Sanvito.(2010).Electronic transport across S(9) sulfur clusters.Physical Review B,82(8).
MLA	J. X. Yu,et al."Electronic transport across S(9) sulfur clusters".Physical Review B 82.8(2010).