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Artículo
Unveiling the origin of oxygen atomic impurities in Au nanowires
dc.creator | Nascimiento, A.P.F. | es |
dc.creator | San Miguel Barrera, Miguel Ángel | es |
dc.creator | Da Silva, E.Z. | es |
dc.date.accessioned | 2017-04-27T11:14:41Z | |
dc.date.available | 2017-04-27T11:14:41Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Nascimiento, 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.issn | 1098-0121 | es |
dc.identifier.uri | http://hdl.handle.net/11441/58796 | |
dc.description.abstract | The 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.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Physical Society | es |
dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics, 89 (8), 085417-. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Unveiling the origin of oxygen atomic impurities in Au nanowires | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.publisherversion | 10.1103/PhysRevB.89.085417 | es |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.89.085417 | es |
idus.format.extent | 6 p. | es |
dc.journaltitle | Physical Review B - Condensed Matter and Materials Physics | es |
dc.publication.volumen | 89 | es |
dc.publication.issue | 8 | es |
dc.publication.initialPage | 085417 | es |
Ficheros | Tamaño | Formato | Ver | Descripción |
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Unveiling the origin of oxygen.pdf | 3.008Mb | [PDF] | Ver/ | |