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A density functional theory study of the reconstruction of gold (111) surfaces

dc.creatorTorres E.
dc.creatorDilabio G.A.
dc.date.accessioned2020-03-26T16:32:49Z
dc.date.available2020-03-26T16:32:49Z
dc.date.issued2014
dc.identifier.citationJournal of Physical Chemistry C; Vol. 118, Núm. 29; pp. 15624-15629
dc.identifier.issn19327447
dc.identifier.urihttps://hdl.handle.net/20.500.12585/9035
dc.description.abstractWe studied (p × √3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces smaller than ∼2.95 nm in the [11̄0] direction are not more stable than the unreconstructed surface, and this may explain why (p × √3) type reconstructions have not been observed in subnanometer gold particles. We found that reconstructions with (22 × √3) and (23 × √3) unit cells, usually reported in experiments, are isoenergetic. © 2014 American Chemical Society.eng
dc.format.mediumRecurso electrónico
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourcehttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84905045699&doi=10.1021%2fjp411368v&partnerID=40&md5=ab4e8550e8c9dafe0869f4d081bf1d81
dc.titleA density functional theory study of the reconstruction of gold (111) surfaces
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datacite.rightshttp://purl.org/coar/access_right/c_16ec
oaire.resourceTypehttp://purl.org/coar/resource_type/c_6501
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.driverinfo:eu-repo/semantics/article
dc.type.hasversioninfo:eu-repo/semantics/publishedVersion
dc.identifier.doi10.1021/jp411368v
dc.subject.keywordsGold
dc.subject.keywordsDensity functional theory studies
dc.subject.keywordsGold particles
dc.subject.keywordsReconstructed surfaces
dc.subject.keywordsSub nanometers
dc.subject.keywordsType reconstruction
dc.subject.keywordsUnit cells
dc.subject.keywordsRepair
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.rights.ccAtribución-NoComercial 4.0 Internacional
dc.identifier.instnameUniversidad Tecnológica de Bolívar
dc.identifier.reponameRepositorio UTB
dc.type.spaArtículo
dc.identifier.orcid35094573000
dc.identifier.orcid7003322749


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