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dc.creatorNascimiento, A.P.F.es
dc.creatorSan Miguel Barrera, Miguel Ángeles
dc.creatorDa Silva, E.Z.es
dc.date.accessioned2017-04-27T11:14:41Z
dc.date.available2017-04-27T11:14:41Z
dc.date.issued2014
dc.identifier.citationNascimiento, A.P.F., San Miguel Barrera, M.Á. y Da Silva, E.Z. (2014). Unveiling the origin of oxygen atomic impurities in Au nanowires. Physical Review B - Condensed Matter and Materials Physics, 89 (8), 085417-.
dc.identifier.issn1098-0121es
dc.identifier.urihttp://hdl.handle.net/11441/58796
dc.description.abstractThe appearance of unusually large Au-Au bond distances in linear atomic chains (LACs) of Au nanowires is commonly attributed to the presence of atomic impurities. However, the origin of those contaminants is unknown. We present a study based on density functional theory calculations using quasistatic (T=0) and finite-temperature ab initio molecular-dynamics simulations of a possible route for the formation of atomic impurities in Au nanowires. This process starts with the adsorption of an O2 molecule followed by a CO molecule on Au LACs, leading to the formation of an intermediate O2CO complex. Upon thermal activation at finite temperatures, the complex is able to proceed to oxidation forming a CO2 molecule and leaving an atomic O impurity in the Au LAC.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Physical Societyes
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physics, 89 (8), 085417-.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleUnveiling the origin of oxygen atomic impurities in Au nanowireses
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessrightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.publisherversion10.1103/PhysRevB.89.085417es
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.89.085417es
idus.format.extent6 p.es
dc.journaltitlePhysical Review B - Condensed Matter and Materials Physicses
dc.publication.volumen89es
dc.publication.issue8es
dc.publication.initialPage085417es

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