连接剂（硫和氮）连接夹在两个金电极之间的反式偶氮苯的DFT研究

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Croatica Chemica Acta Pub Date : 2020-10-11 DOI:10.5562/CCA3695

C. Karthika, R. Praveena, S. Ramachandran, K. Sadasivam, G. Salgado, P. Muñoz, Lorena A. Gerli, L. Mendoza-Huizar

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引用次数: 0

摘要

：进行了电子结构计算，以分析连接剂（硫和氮）在连接夹在两个金表面（Au原子）之间的反式偶氮苯方面的有效性。通过外加电场（EF）分析了负载载体的动力学和分子骨架的电子结构，并进行了详细的结构、前沿轨道和自然键轨道分析（NBO）。通过NBO分析，可以预测分子系统中电荷流的路径。静电势映射使我们能够可视化EF应用引起的分子系统中的电荷再分配。我们的结果表明，当氮原子用作连接剂时

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A DFT Study on the Efficacy of Linking Agents (Sulfur and Nitrogen) to Connect Trans-azobenzene Sandwiched Between Two Gold Electrodes

: Electronic structure calculations were performed to analyze the effectiveness of linking agents (sulfur and nitrogen) in connecting the trans-azobenzene sandwiched between two gold surfaces (Au-atoms). It was analyzed the dynamics of the load carrier and the electronic structure of the molecular backbone by applying an external electric field (EF ), also a detailed structural, frontier orbital and natural bond orbital analysis (NBO) were performed. From the NBO analysis, it was possible to predict the path of charge flow in the molecular system. Electrostatic potential mapping allowed us to visualize the charge redistribution in the molecular system caused by the EF application. Our results indicate that when the nitrogen atom is used as a linking agent, the

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来源期刊

Croatica Chemica Acta 化学-化学综合

CiteScore

0.60

自引率

0.00%

发文量

审稿时长

18 months

期刊介绍： Croatica Chemica Acta (Croat. Chem. Acta, CCA), is an international journal of the Croatian Chemical Society publishing scientific articles of general interest to chemistry.