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Relationship between electronic and geometric structures of the O/Cu(001) system

2002
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Journal of Chemical Physics
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The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ 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.

doi:10.1063/1.1511727
fatcat:7pbxcsv5bfhhhaycnx26j5jjpe