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• W3098967595 abstract "The electronic structure of the (22×2)R45° O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb differentially the long-range Madelung potentials, and hence the local electronic subbands at neighboring Cu sites. As a result the hybridization of the oxygen electronic states with those of its neighbors leads to bonding of varying ionic and covalent mix. Comparison of results with those for the c(2×2) overlayer shows that the perturbation is much stronger and the Coulomb lattice energy much higher for it than for the (22×2)R45° phase. The main driving force for the 0.5 ML oxygen surface structure formation on Cu(001) is thus the long-range Coulomb interaction which also controls the charge transfer and chemical binding in the system." @default.
• W3098967595 created "2020-11-23" @default.
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• W3098967595 date "2002-10-22" @default.
• W3098967595 modified "2023-09-24" @default.
• W3098967595 title "Relationship between electronic and geometric structures of the O/Cu(001) system" @default.
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• W3098967595 doi "https://doi.org/10.1063/1.1511727" @default.
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