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http://hdl.handle.net/2445/9825
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DC Field | Value | Language |
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dc.contributor.author | Bagus, Paul S. | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.date.accessioned | 2009-10-27T14:13:44Z | - |
dc.date.available | 2009-10-27T14:13:44Z | - |
dc.date.issued | 1990 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/9825 | - |
dc.description.abstract | The chemisorption of O/Cu(100) has been modeled by a Cu 5 O cluster; ab initio self-consistent-field electronic wave functions have been obtained for this cluster. The bonding has been analyzed using several new theoretical methods: (1) the variation of the Cu 5 O dipole moment with the distance of O from the surface; (2) the projection of the O orbitals from Cu 5 O; and (3) the constrained space orbital variation (CSOV) method for the development of the bond. It is concluded that the bond is dominantly ionic but with a significant covalent contribution. Our results indicate that the excess charge on O is ∼1.5 electrons. We have computed the CSOV analysis for Cu 5 O and for Cu 5 with point charges. The comparison of these two clusters has allowed us to have a definitive measure of the contribution of the Cu d electrons to the covalent bond. The total contribution of the d electrons to the bond is rather large (1.2 eV). Once the different contributions are separated, it is shown that purely electrical polarization effects account for ∼0.5 eV, while the direct participation of the d electrons in the covalent bond is ∼0.7 eV. | - |
dc.format.extent | 6 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.42.10852 | cat |
dc.relation.ispartof | Physical Review B, 1990, vol. 42, núm. 17, p. 10852-10857. | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.42.10852 | - |
dc.rights | (c) The American Physical Society, 1990 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Química de superfícies | cat |
dc.subject.classification | Orbitals atòmics | cat |
dc.subject.other | Surface chemistry | eng |
dc.subject.other | Atomic orbitals | eng |
dc.title | Theoretical analysis of the bonding of oxygen to Cu(100) | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 60502 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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