Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1677-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1677-8 | ||
| 245 | 0 | 0 | |a Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process |h [Elektronische Daten] |c [Mario Saavedra-Torres, Pablo Jaque, Frederik Tielens, Juan Santos] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Power transformers |2 nationallicence | |
| 690 | 7 | |a Copper corrosion |2 nationallicence | |
| 690 | 7 | |a Adsorption |2 nationallicence | |
| 690 | 7 | |a Dibenzyl disulfide |2 nationallicence | |
| 690 | 7 | |a Cu7 |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 700 | 1 | |a Saavedra-Torres |D Mario |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile |4 aut | |
| 700 | 1 | |a Jaque |D Pablo |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile |4 aut | |
| 700 | 1 | |a Tielens |D Frederik |u 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 |4 aut | |
| 700 | 1 | |a Santos |D Juan |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/6(2015-06-01), 1-9 |x 1432-881X |q 134:6<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1677-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1677-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Saavedra-Torres |D Mario |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jaque |D Pablo |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tielens |D Frederik |u 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 |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Santos |D Juan |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/6(2015-06-01), 1-9 |x 1432-881X |q 134:6<1 |1 2015 |2 134 |o 214 | ||