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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Electronegativity and Electron Currents in Molecular Tunnel Junctions
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Electronegativity and Electron Currents in Molecular Tunnel Junctions

机译：分子隧道结中的电负性和电子电流

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摘要

Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are described through the density matrix. Currents calculated from the one-electron reduced density matrix correct to second order in electron—electron correlation are identical to currents obtained from the one-electron Green's function corrected to second order in electron self-energy. A tight binding model of hexa-l,3,5-triene-l,6-difhiol bonded between metal electrodes is introduced, and the effect of analytically varying electron-electron correlation on electron currents and electronegativity is examined. The model analysis is compared to electronic structure descriptions of a gold-hexatriene (approximated by different exchange-correlation functionals) and Hartree-Fock states as zeroth-order approximations to the one-electron Green's function. Comparison between the model calculations and the electronic structure treatment allows us to relate the ability to describe electronegativity within a single particle approximation to predictions of current—voltage characteristics for molecular tunnel junctions.
机译：显示出电负性可控制单分子隧道结中的电荷转移，能级排列和电子流，所有这些都通过密度矩阵描述。从校正为电子-电子相关性的二阶单电子降密度矩阵计算出的电流与根据校正为电子自能的第二级的一电子格林函数获得的电流相同。介绍了在金属电极之间键合的六，1,3,5-三烯-1,6-二硫醇的紧密结合模型，并研究了分析性变化的电子-电子相关性对电子电流和电负性的影响。将模型分析与金-己三烯的电子结构描述（通过不同的交换-相关函数近似）和Hartree-Fock状态进行比较，将其作为单电子格林函数的零阶近似。模型计算与电子结构处理之间的比较使我们能够将描述单个粒子近似内的电负性的能力与分子隧道结的电流-电压特性的预测相关联。

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