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Theoretical study of the adsorption of benzene on coinage metals

The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M = Cu), silver (M = Ag) and gold (M = Au) is studied on the basis of density functional theory (DFT) calculations with an empirical dispersion correction (D3). Variants of the Perdew–Burke–Ernzerhof fu...

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Detalhes bibliográficos
Main Authors: Reckien, Werner, Eggers, Melanie, Bredow, Thomas
Formato: Artigo
Idioma:Inglês
Publicado em: Beilstein Institute 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4142854/
https://ncbi.nlm.nih.gov/pubmed/25161736
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.10.185
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