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

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Kiejna, Adam Nieminen, Risto M. 2015-09-04T10:13:57Z 2015-09-04T10:13:57Z 2005
dc.identifier.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. en
dc.description.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. en
dc.format.extent 044712/1-5
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher AIP Publishing en
dc.relation.ispartofseries Journal of Chemical Physics en
dc.relation.ispartofseries Volume 122, Issue 4
dc.rights © 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 en
dc.subject.other Physics en
dc.title Density-functional study of oxygen adsorption on Mo(112) en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Institute of Physics Perustieteiden korkeakoulu fi School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword oxygen en
dc.subject.keyword adsorption en
dc.subject.keyword molybdenum en
dc.identifier.urn URN:NBN:fi:aalto-201509034215
dc.type.dcmitype text en
dc.identifier.doi 10.1063/1.1836755
dc.type.version Final published version en

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