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Electronic properties of H on vicinal Pt surfaces: First-principles study

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Vehviläinen, T.
dc.contributor.author Salo, P.
dc.contributor.author Ala-Nissilä, Tapio
dc.contributor.author Ying, S. C.
dc.date.accessioned 2015-04-28T09:45:27Z
dc.date.available 2015-04-28T09:45:27Z
dc.date.issued 2009
dc.identifier.citation Vehviläinen, T. & Salo, P. & Ala-Nissilä, Tapio & Ying, S. C. 2009. Electronic properties of H on vicinal Pt surfaces: First-principles study. Physical Review B. Volume 80, Issue 3. P. 035403/1-7. ISSN 1098-0121 (printed). DOI: 10.1103/physrevb.80.035403. en
dc.identifier.issn 1098-0121 (printed)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/15812
dc.description.abstract In this work, we use the first-principles density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D PES’s) as well as local electronic density of states on various adsorption sites are obtained. The results show that the steps modify the PES considerably. The effect is nonlocal and extends into the region of the (111) terraces. We also find that different type of steps have different kind of influence on the PES when compared to the one of the ideal Pt(111) surface. The full 3D PES’s calculated in this work provide a starting point for the theoretical study of vibrational and diffusive dynamics of H adatoms adsorbed on these vicinal surfaces. en
dc.format.extent 035403/1-7
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 80, Issue 3
dc.rights © 2009 American Physical Society (APS). http://www.aps.org en
dc.subject.other Physics en
dc.title Electronic properties of H on vicinal Pt surfaces: First-principles study en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword first-principles calculations en
dc.subject.keyword adatoms on surfaces en
dc.subject.keyword surface diffusion en
dc.subject.keyword platinum en
dc.subject.keyword hydrogen fi
dc.identifier.urn URN:NBN:fi:aalto-201504282473
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.80.035403
dc.type.version Final published version en

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