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dc.contributor.authorAndres, Juan
dc.contributor.authorGouveia, Amanda
dc.contributor.authorGracia, Lourdes
dc.contributor.authorLongo, Elson
dc.contributor.authorFaccin, Giovani M.
dc.contributor.authorda Silva, Edison
dc.contributor.authorHenrique Pereira, Douglas
dc.contributor.authorSan-Miguel, Miguel A.
dc.date.accessioned2018-06-11T10:10:31Z
dc.date.available2018-06-11T10:10:31Z
dc.date.issued2017-12
dc.identifier.citationANDRÉS, Juan, et al. Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations. International Journal of Quantum Chemistry, 2018, 118.9: e25551.ca_CA
dc.identifier.urihttp://hdl.handle.net/10234/175088
dc.description.abstractThe formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on α‐Ag2WO4 semiconductors induced by electron irradiation has been reported, but the mechanism underlying the transformations remains elusive. The aim of this article is to describe the mechanisms of electron beam irradiation on α‐Ag2WO4 and its transformation to form Ag nanoparticles in vacuum conditions. To this end, a combined study involving experiments and multiscale computational approaches (density functional theory calculations and molecular dynamics simulations) is presented. With the increasing interplay between experimental and computational approaches at multiple length scales, we will also discuss how these combined data can be used to provide a deep insight into the rationalization of electron beam‐induced transformations. This phenomenon is likely to be promoted by electron charge redistribution in these materials due to electronic excitations combined with the formation of silver vacancies under electron beam irradiation. As this mechanism should be relevant to other Ag‐based materials, our results provide pointers for the further development and optimization of electron beam‐mediated engineering of the atomic structure and electronic properties at the atomic resolution.ca_CA
dc.format.extent16 p.ca_CA
dc.language.isoengca_CA
dc.publisherWileyca_CA
dc.rights© 2017 Wiley Periodicals, Inc.ca_CA
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/*
dc.subjectα‐Ag 2WO 4ca_CA
dc.subjectAg nanoparticlesca_CA
dc.subjectelectron beam irradiationca_CA
dc.subjectfirst‐principles calculationsca_CA
dc.subjectplasmonsca_CA
dc.titleFormation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculationsca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttps://doi.org/10.1002/qua.25551
dc.relation.projectIDFAPESP (2017/07240‐8; 2013/26671‐9, 2013/07296‐2, 2015/19709‐5) ; Generalitat Valenciana (PrometeoII/2014/022, Prometeo/2016/079, ACOMP/2014/270, ACOMP/2015/1202) ; Ministerio de Economia y Competitividad (CTQ2015–65207‐P.)ca_CA
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessca_CA
dc.relation.publisherVersionhttps://onlinelibrary.wiley.com/doi/full/10.1002/qua.25551ca_CA
dc.contributor.funderSistema de Computação Petaflópica SDUMONT‐SINAPAD‐LNCC, the National Center for High Performance Computing in São Paulo (CENAPAD) and at the CCJDR‐UNICAMPca_CA
dc.type.versioninfo:eu-repo/semantics/publishedVersionca_CA


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