A DFT study on the efficacy of linking agents (Sulfur and Nitrogen) to connect Trans-azobenzene Sandwiched between two Gold Electrodes

dc.creatorKarthika, C.
dc.creatorPraveena, R.
dc.creatorRamachandran, S.
dc.creatorSadasivam, K.
dc.creatorSalgado, G.
dc.creatorMuñoz, P.
dc.creatorGerli Candia, Lorena
dc.creatorMendoza Huizar, L. H.
dc.date2021-12-09T23:36:33Z
dc.date2021-12-09T23:36:33Z
dc.date2021
dc.identifierCroatica Chemica Acta, Vol. 93 No. 2, 2020, pp. 147–155
dc.identifier0011-1643
dc.identifierhttp://repositoriodigital.ucsc.cl/handle/25022009/2526
dc.identifier10.5562/cca3695
dc.descriptionArtículo de publicación ISI
dc.descriptionElectronic 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.
dc.languageen
dc.publisherCroatian Chemical Society
dc.sourcehttps://doi.org/10.5562/cca3695
dc.subjectDFT-field application
dc.subjectMoltronics-linking agent
dc.subjectMolecular orbitals
dc.subjectNBO
dc.titleA DFT study on the efficacy of linking agents (Sulfur and Nitrogen) to connect Trans-azobenzene Sandwiched between two Gold Electrodes
dc.typeArticle


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