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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

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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.pdf (435.0Kb)
    Date
    2020-02
    Author
    Karthika, C.
    Praveena, R.
    Ramachandran, S.
    Sadasivam, K.
    Salgado, G.
    Muñoz, P.
    Gerli Candia, Lorena
    Mendoza Huizar, L. H.
    Publisher
    Croatian Chemical Society
    Description
    Artículo de publicación ISI
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    Abstract
    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 azo group of molecules may enhance their conductivity.
    URI
    http://repositoriodigital.ucsc.cl/handle/25022009/2526
    Ir a texto completo en URI:
    https://doi.org/10.5562/cca3695
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