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dc.contributor.author | Molina Martín, Luis Miguel | |
dc.contributor.author | López Santodomingo, María José | |
dc.contributor.author | Alonso Martín, Julio Alfonso | |
dc.date.accessioned | 2018-03-19T11:34:31Z | |
dc.date.available | 2018-03-19T11:34:31Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Chemical Physics Letters, 2017, Volume 684, Pages 91-96 | es |
dc.identifier.uri | http://uvadoc.uva.es/handle/10324/29146 | |
dc.description | Producción Científica | es |
dc.description.abstract | Ab initio density functional simulations have been performed to study the adsorption of aromatic molecules (benzene and toluene) on small Aun clusters. The calculations reveal a strong interaction between gold and electrons of benzene, accompanied by a small electronic charge transfer from benzene to gold. We report a variety of binding conformations, with varying degrees of contact between the carbon atoms in benzene and the cluster. Therefore, the interaction between the aromatic part of molecules involved in the synthesis of fine chemicals catalyzed by gold must not be neglected, and could play an important role during some reaction stages. | es |
dc.format.mimetype | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.subject.classification | Aromatic molecules | es |
dc.subject.classification | Moléculas aromáticas | es |
dc.title | Interaction of aromatic molecules with small gold clusters | es |
dc.type | info:eu-repo/semantics/article | es |
dc.identifier.doi | https://doi.org/10.1016/j.cplett.2017.06.024 | es |
dc.relation.publisherversion | https://www.sciencedirect.com/science/article/pii/S0009261417305638 | es |
dc.peerreviewed | SI | es |
dc.description.project | Ministerio de Economía, Industria y Competitividad (Project MAT2014-54378R) | es |
dc.description.project | Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref. VA050U14) | es |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International |
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