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Theory of electronic structure and overlayer structures of oxygen on the nickel (001) surface

J M Gallagher, R Haydock and V Heine

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The series of overlayer structures for O on the Ni (001) surface are explained in terms of a local orbital for the O atom which is very spread out parallel to the surface, and includes bonding overlap with neighbouring Ni 4s4p states. These orbitals give rise to Van der Waals attraction at large O-O separation and closed-shell repulsion at shorter distances, and are consistent with a small net change of workfunction.


PACS

73.20.Hb Impurity and defect levels; energy states of adsorbed species

68.43.Fg Adsorbate structure (binding sites, geometry)

73.30.+y Surface double layers, Schottky barriers, and work functions

68.43.Mn Adsorption kinetics

68.47.De Metallic surfaces

Subjects

Surfaces, interfaces and thin films

Dates

Issue 1 (14 January 1979)



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