您当前所在位置: 首页 > 学者

侯士敏

  • 51浏览

  • 0点赞

  • 0收藏

  • 0分享

  • 131下载

  • 0评论

  • 引用

期刊论文

High transmission in ruthenium-benzene-ruthenium molecular junctions

侯士敏Shimin Hou a* Yanqing Chen a Xin Shen a Rui Li a Jing Ning a Zekan Qian a Stefano Sanvito b

Chemical Physics 354(2008)106-111,-0001,():

URL:

摘要/描述

The conductance of a benzene molecule connected to two ruthenium (Ru) electrodes through two C(H) anchoring groups is investigated using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with density functional theory. Our calculations demonstrate that a nearly perfect conductance with magnitude exceeding 84% of the conductance quantum GO can be obtained when the two C(H) anchoring groups are bonded to a Ru adatom on the Ru(0001) surface, independently from whether this is a Ru@C double bond or a Ru„C triple bond. Both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the benzene backbone interact with the Ru-C p bonds in the contact region to form efficient charge transport channels, illustrating the high conducting nature of benzene.

关键词:

【免责声明】以下全部内容由[侯士敏]上传于[2010年01月29日 14时50分37秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

我要评论

全部评论 0

本学者其他成果

    同领域成果