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dc.contributor.authorPaniagua, Juan Carloscat
dc.contributor.authorLópez, Núria (López Alonso)cat
dc.contributor.authorIllas i Riera, Francesccat
dc.description.abstractSlab and cluster model spin-polarized calculations have been carried out to study various properties of isolated first-row transition metal atoms adsorbed on the anionic sites of the regular MgO(100) surface. The calculated adsorption energies follow the trend of the metal cohesive energies, indicating that the changes in the metal-support and metal-metal interactions along the series are dominated by atomic properties. In all cases, except for Ni at the generalized gradient approximation level, the number of unpaired electron is maintained as in the isolated metal atom. The energy required to change the atomic state from high to low spin has been computed using the PW91 and B3LYP density-functional-theory-based methods. PW91 fails to predict the proper ground state of V and Ni, but the results for the isolated and adsorbed atom are consistent within the method. B3LYP properly predicts the ground state of all first-row transition atom the high- to low-spin transition considered is comparable to experiment. In all cases, the interaction with the surface results in a reduced high- to low-spin transition energy.eng
dc.publisherThe American Physical Societyeng
dc.relation.isformatofReproducció digital del document publicat en format paper, proporcionada per PROLA i
dc.relation.ispartofPhysical Review B, 2003, vol. 67, núm. 11, p. 115417-1-115417-6eng
dc.rights(c) The American Physical Society, 2003eng
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationMetalls de transiciócat
dc.subject.classificationSuperfícies (Física)cat
dc.subject.otherTransition metalseng
dc.subject.otherSurfaces (Physics)eng
dc.titleAdsorption energy and spin state of first-row transition metals adsorbed on MgO(100)eng
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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