1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study

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dc.contributor.authorSaavedra-Torres, Mario
dc.contributor.authorEscobar, Carlos A.
dc.contributor.authorOcayo, Fernanda
dc.contributor.authorTielens, Frederik
dc.contributor.authorSantos, Juan C.
dc.date.accessioned2023-10-23T15:45:22Z
dc.date.available2023-10-23T15:45:22Z
dc.date.issued2017-12
dc.descriptionIndexación: Scopuses
dc.description.abstractIn the context of copper corrosion passivation, the adsorption of benzotriazole (BTAH) and its derivatives: 5-Methyl, 5-Amine, 1-Amine, 1-Methyl on a Cu(1 1 1) surface was investigated using periodic density functional (DFT) calculations. The results were contrasted with experimental ASTM protocols. Adsorption of BTAH and radical (BTA●) forms, as well as solvent effect were evaluated. The Cu-N interaction provides stable complexes with adsorption over top sites. Radical forms yielded more stable complex. Their adsorption energies correlate with the substituent position and electronic features. And finally, a strong interaction was obtained when the charge transfer goes from surface to adsorbate. © 2017es
dc.description.urihttps://www-sciencedirect-com.recursosbiblioteca.unab.cl/science/article/pii/S0009261417309028?via%3Dihub
dc.identifier.citationChemical Physics Letters Volume 689, Pages 128 - 1341 December 2017es
dc.identifier.doi10.1016/j.cplett.2017.09.067
dc.identifier.issn0009-2614
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/53555
dc.language.isoenes
dc.publisherElsevier B.V.es
dc.rights.licenseCC BY-NC-ND 4.0 DEED
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subjectAdsorption; Benzotriazolees
dc.subjectCopper; Corrosiones
dc.subjectDFTes
dc.subjectDibenzyl disulfidees
dc.title1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT studyes
dc.typeArtículoes
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