Density-functional study of oxygen adsorption on Mo(112)

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2005
Major/Subject
Mcode
Degree programme
Language
en
Pages
044712/1-5
Series
Journal of Chemical Physics, Volume 122, Issue 4
Abstract
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(2×3) reconstruction of the missing-row type is examined.
Description
Keywords
oxygen, adsorption, molybdenum
Other note
Citation
Kiejna, Adam & Nieminen, Risto M. 2005. Density-functional study of oxygen adsorption on Mo(112). Journal of Chemical Physics. Volume 122, Issue 4. 044712/1-5. DOI: 10.1063/1.1836755.