First principles study of adsorption, diffusion and charge stability of metal adatoms on alkali halide surfaces

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Hakala, M. H.
dc.contributor.author Pakarinen, O. H.
dc.contributor.author Foster, A. S.
dc.date.accessioned 2018-05-22T14:35:42Z
dc.date.available 2018-05-22T14:35:42Z
dc.date.issued 2008
dc.identifier.citation Hakala , M H , Pakarinen , O H & Foster , A S 2008 , ' First principles study of adsorption, diffusion and charge stability of metal adatoms on alkali halide surfaces ' Physical Review B , vol 78 , no. 4 , 045418 , pp. 1-8 . DOI: 10.1103/PhysRevB.78.045418 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 4f8e73fd-b412-4945-8b96-802002287a3b
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/first-principles-study-of-adsorption-diffusion-and-charge-stability-of-metal-adatoms-on-alkali-halide-surfaces(4f8e73fd-b412-4945-8b96-802002287a3b).html
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14755086/PhysRevB.78.045418.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/30899
dc.description.abstract In this work we have performed first-principles calculations based on the spin-polarized density-functional theory for the adsorption and diffusion of Au, Ag, and Pb atoms on NaCl(001), KCl(001), and KBr(001) surfaces. We consider also the influence of adatom charge on the adsorption and diffusion. In order to characterize the different systems we explicitly calculate charge transfer between surface and adatom and consider the relative stability of the various charge states. Our results show that in general, apart from positively charged systems, the adatoms are weakly bound to the surface via orbital polarization and ionic interactions, and relatively little charge transfer occurs. Au and Ag adatoms are highly mobile on all surfaces, although they can be pinned by removal of an electron. In contrast, Pb adatoms are fairly immobile, and their mobility increases upon charging. Analysis of the charge stability suggests that Ag offers the potential of charge controlled mobility on insulators. en
dc.format.extent 8
dc.format.extent 1-8
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 78, issue 4 en
dc.rights openAccess en
dc.subject.other 114 Physical sciences en
dc.subject.other 221 Nanotechnology en
dc.subject.other 214 Mechanical engineering en
dc.subject.other 218 Environmental engineering en
dc.title First principles study of adsorption, diffusion and charge stability of metal adatoms on alkali halide surfaces en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department School services, SCI
dc.contributor.department Department of Applied Physics
dc.subject.keyword Diffusion
dc.subject.keyword Insulator
dc.subject.keyword Metal adatom
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 221 Nanotechnology
dc.subject.keyword 214 Mechanical engineering
dc.subject.keyword 218 Environmental engineering
dc.identifier.urn URN:NBN:fi:aalto-201805222339
dc.identifier.doi 10.1103/PhysRevB.78.045418
dc.type.version publishedVersion


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