Title:
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Theoretical analysis of the bonding of oxygen to Cu(100)
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Author:
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Bagus, Paul S.; Illas i Riera, Francesc
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Other authors:
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Universitat de Barcelona |
Abstract:
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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. |
Subject(s):
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-Química de superfícies -Orbitals atòmics -Surface chemistry -Atomic orbitals |
Rights:
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(c) The American Physical Society, 1990
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Document type:
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Article Article - Published version |
Published by:
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The American Physical Society
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