Chemisorption geometry of O at the Ni(100)-surface

TLDR: In this article, the position and chemisorption energy of O on Ni(100) as a function of coverage and including atomic relaxations were studied. But the results do not indicate the pseudo-bridge position as a stable one.

Abstract: We study the position and chemisorption energy of O on Ni(100) as a function of coverage and including atomic relaxations. A Hubbard like tight-binding Hamiltonian and the Hartree-Fock approximation is used. The repulsive interaction between atoms is described by a Born-Mayer type potential. Results are given for atomic relaxations and for the binding energy of O at various chemisorption sites. Our results do not indicate the pseudo-bridge position as a stable one.