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Density-functional study of oxygen adsorption on Mo(112)
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© 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, Volume 122, Issue 4 and may be found at http://scitation.aip.org/content/aip/journal/jcp/122/4/10.1063/1.1836755.
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en
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044712/1-5
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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.
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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.