Density-functional study of oxygen adsorption on Mo(112).
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the topmost row are favored for O adsorption at low and medium coverages. At about one monolayer coverage oxygen atoms prefer to adsorb in a quasithreefold hollow sites coordinated by two first-layer Mo atoms and one second layer atom. The stability of a structural model for an oxygen-induced p(2 x 3) reconstruction of the missing-row type is examined.
Kiejna
Adam
A
Institute of Experimental Physics, University of Wrocław, Plac M. Borna 9, PL-50-204 Wrocław, Poland.
Nieminen
R M
RM