AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study

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dc.contributor.affiliationMateriales Nanoestructurados y Biomodelación, Universidad de Medellín, Medellín, Colombiaspa
dc.contributor.affiliationGonzalez-Hernandez, R., Grupo de Investigación en Física Aplicada, Universidad Del Norte, Barranquilla, Colombiaspa
dc.contributor.affiliationEscuela de Física, Centro de Materiales y Nanociencia, Universidad Industrial de Santander, Bucaramanga, Colombiaspa
dc.contributor.affiliationLaboratorio de Superconductividad y Nuevos Materiales, Universidad Nacional de Colombia, Bogotá D.C., Colombiaspa
dc.contributor.authorQuintero J.H.
dc.contributor.authorGonzalez-Hernandez R.
dc.contributor.authorOspina R.
dc.contributor.authorMarino A.
dc.date.accessioned2017-12-19T19:36:44Z
dc.date.available2017-12-19T19:36:44Z
dc.date.issued2017
dc.description.abstractResearchers have been studying 4d and 5d Series Transition Metal Nitrides lately as a result of the experimental production of AuN, PtN, CuN. In this paper, we used the Density Functional Theory (DFT) implementing a pseudopotential plane-wave method to study the incorporation of nitrogen atoms in the face-centered cube (fcc) lattice of gold (Au). First, we took the fcc structure of gold, and gradually located the nitrogen atoms in tetrahedral (TH) and octahedral (OH) interstitial sites. AuN stabilized in: 2OH (30%), 4OH and 4TH (50%), 4OH - 2TH (close to the wurtzite structure) and 6TH (60%). This leads us to think that AuN behaves like a Transition Metal Nitride since the nitrogen atoms look for tetrahedral sites. © Published under licence by IOP Publishing Ltd.eng
dc.identifier.doi10.1088/1742-6596/850/1/012002
dc.identifier.instnameinstname:Universidad de Medellínspa
dc.identifier.issn17426588
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.urihttp://hdl.handle.net/11407/4279
dc.language.isoeng
dc.publisherInstitute of Physics Publishingspa
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.relation.ispartofJournal of Physics: Conference Seriesspa
dc.relation.ispartofJournal of Physics: Conference Series Volume 850, Issue 1, 13 June 2017spa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85022062627&doi=10.1088%2f1742-6596%2f850%2f1%2f012002&partnerID=40&md5=5812470d8966f71b42e9673e1de6cf95
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dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourceScopusspa
dc.subject.proposalComputer Simulationeng
dc.subject.proposalCrystal Structureeng
dc.subject.proposalNitrideseng
dc.subject.proposalPoint Defectseng
dc.subject.proposalSolid Solutionseng
dc.subject.proposalSuperlatticeseng
dc.subject.proposalAtomseng
dc.subject.proposalComputer simulationeng
dc.subject.proposalCrystal atomic structureeng
dc.subject.proposalCrystal structureeng
dc.subject.proposalGoldeng
dc.subject.proposalLattice theoryeng
dc.subject.proposalNitrideseng
dc.subject.proposalNitrogeneng
dc.subject.proposalPoint defectseng
dc.subject.proposalRefractory metal compoundseng
dc.subject.proposalSolid solutionseng
dc.subject.proposalSuperlatticeseng
dc.subject.proposalTransition metalseng
dc.subject.proposalZinc sulfideeng
dc.subject.proposalDensity functional theory studieseng
dc.subject.proposalFace-centered cubes (fcc)eng
dc.subject.proposalInterstitial nitrogeneng
dc.subject.proposalInterstitial siteseng
dc.subject.proposalPseudopotential plane-wave methodeng
dc.subject.proposalSeries transitionseng
dc.subject.proposalTransition metal nitrideseng
dc.subject.proposalWurtzite structureeng
dc.subject.proposalDensity functional theoryeng
dc.titleAuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Studyspa
dc.typeConference Paper
dc.type.driverinfo:eu-repo/semantics/conferenceObject
dc.type.versioninfo:eu-repo/semantics/publishedVersion

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