Computational Study on Stable Structures, Formation Energies, and Conductance of Single Benzene-dithiolate between Two Au Electrodes

Satoru TANIBAYASHI; Tomofumi TADA; Satoshi WATANABE; Kazunari YOSHIZAWA

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Computational Study on Stable Structures, Formation Energies, and Conductance of Single Benzene-dithiolate between Two Au Electrodes

机译：两金电极之间单硫代苯二硫酸盐的稳定结构，形成能和电导的计算研究

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摘要

The stable atomic structures, formation energies, and conductance of single benzene-dithiolate between two facing gold electrodes are studied within the framework of density functional theory using a two-layered cluster model for the Au(111) surface of both electrodes. The computed conductance depends on both the adsorption site and the angle between the molecule and electrode surface. In the case where the molecule is perpendicular to the Au(111) surface, the expected value of conductance is strongly dominated by the configuration in which the molecule is adsorbed onto the electrodes at the fcc site because of large differences in formation energies between fcc and other configurations.

机译：使用两个电极的Au（111）表面的两层簇模型，在密度泛函理论的框架内，研究了两个面对的金电极之间单苯二硫酸盐的稳定原子结构，形成能和电导。计算出的电导率取决于吸附部位和分子与电极表面之间的夹角。在分子垂直于Au（111）表面的情况下，电导的期望值主要受以下构型的支配：由于fcc和df之间的形成能差异很大，分子被吸附到fcc位置的电极上。其他配置。

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来源
《Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers》 |2005年第10期|p.7729-7731|共3页
作者
Satoru TANIBAYASHI; Tomofumi TADA; Satoshi WATANABE; Kazunari YOSHIZAWA;
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作者单位

Department of Materials Engineering, The University of Tokyo, Tokyo 113-8656, Japan;

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原文格式 PDF
正文语种 eng
中图分类应用物理学;
关键词
benzene-dithiolate; Au(111) surface; two-layered cluster model; formation energies; probabilities for stable configurations; conductance;

机译：二硫代苯;Au（111）表面;两层簇模型;形成能;稳定构型的概率;电导;

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Computational Study on Stable Structures, Formation Energies, and Conductance of Single Benzene-dithiolate between Two Au Electrodes

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