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Density-functional study of oxygen adsorption on Mo(112)
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Journal of Chemical Physics, Volume 122, issue 4, pp. 1-5
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, A & Nieminen, R 2005, 'Density-functional study of oxygen adsorption on Mo(112)', Journal of Chemical Physics, vol. 122, no. 4, 044712, pp. 1-5. https://doi.org/10.1063/1.1836755