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5. DFT study of the conductance of molecular wire: The effect of coupling geometry and intermolecular i

DFT study of the conductance of molecular wire: The effect of coupling geometry and intermolecular i

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：yangzzhenhua

【摘 要】

：

The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport propert

【作 者】

：

QI Yuanhua GUAN Daren LIU Chen 

【机 构】

：

InstituteofTheoreticalChemistry,SchoolofPhysicsandMicroelectronics

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2006年6期

【关键词】

：

NON-EQUILIBRIUM Green FUNCTIONS method transmission spectrum the molecular pro 

【基金项目】

：

This work was supported by the National Natural Science Foundation of China (NSFC) (Grant No. 20173031).

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The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of th

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