Chemisorption on metals

Theory of electronic structure of oxide surfaces

Angle resolved photoemission of the p(2x2) oxygen overlayer on Ni(001): Measurements and calculations

The bonding of chalcogen overlayers on Ni (100)

https://escholarship.org/content/qt8151b6cs/qt8151b6cs.pdf?t=p2at72

Chemisorption and the properties of metal clusters

The electronic levels and the total energies for a series of chalcogen−nickel clusters are calculated by the self−consistent field Xα scattered−wave method. In accord with experimental results the chalcogen atoms are assumed to be located in a pyramidal position above a cluster of nickel atoms whose geometry simulates the (001) surface of nickel. Binding energy curves of the clusters are calculated for various positions of each of the chalcogens above the Ni ’’surface.’’ The resulting favored positions are compared with those obtained experimentally. The characteristics of the orbitals directly involved in the binding of the chalcogen to the nickel cluster are discussed.

S. J. Niemczyk

Papers

A SCF−Xα−SW investigation of chemisorption bonding of chalcogens on nickel (001)