Saavedra-Torres, MarioEscobar, Carlos A.Ocayo, FernandaTielens, FrederikSantos, Juan C.2023-10-232023-10-232017-12Chemical Physics Letters Volume 689, Pages 128 - 1341 December 20170009-2614https://repositorio.unab.cl/xmlui/handle/ria/53555Indexación: ScopusIn 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. © 2017enAdsorption; BenzotriazoleCopper; CorrosionDFTDibenzyl disulfideArtículoCC BY-NC-ND 4.0 DEED10.1016/j.cplett.2017.09.067