Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process

Mario Saavedra-Torres, Pablo Jaque, Frederik Tielens, Juan C. Santos

Resultado de la investigación: Contribución a una revistaArtículo

5 Citas (Scopus)

Resumen

The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu7 cluster was investigated by using density functional calculations, from energetic and electronic viewpoints. The resulting complexes are mainly driven by Cu···S interaction, and an extra stabilization can be conferred by a secondary π···Cu weak interaction. They were classified as physi- or chemisorption according to their binding energy, and by applying a distortion/interaction decomposition model. Disulfide bond dissociation was observed in the most stable complexes, which includes higher distortion energy. From an electronic viewpoint, an electronic flow from copper to DBDS was observed.

Idioma originalInglés
PublicaciónTheoretical Chemistry Accounts
Volumen134
N.º6
DOI
EstadoPublicada - 15 jun 2015

Áreas temáticas de ASJC Scopus

  • Química física y teórica

Huella Profundice en los temas de investigación de 'Theoretical study of dibenzyl disulfide adsorption on Cu<sub>7</sub> cluster as a first approximation to sulfur-induced copper corrosion process'. En conjunto forman una huella única.

  • Citar esto