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

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Abstract

The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu 7 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.

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Acknowledgments

The authors acknowledge the financial support by FONDECYT through the Project Numbers 1120785 and 1140340 and Universidad Andrés Bello Grant DI-497-14/R. M.S.-T and thank CONICYT for a Ph.D. scholarship and Universidad Andrés Bello for support through grant DI40/12-I.

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Authors and Affiliations

  1. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile

    Mario Saavedra-Torres, Pablo Jaque & Juan C. Santos

  2. UMR 7574, Laboratoire Chimie de la Matière Condensée, Collège de France, Sorbonne Université, UPMC Univ Paris 06, 11 Place Marcelin Berthelot, 75231, Paris Cedex 05, France

    Frederik Tielens

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  1. Mario Saavedra-Torres
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  2. Pablo Jaque
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Correspondence to Mario Saavedra-Torres.

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Saavedra-Torres, M., Jaque, P., Tielens, F. et al. Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process. Theor Chem Acc 134, 73 (2015). https://doi.org/10.1007/s00214-015-1677-8

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