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AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study
dc.creator | Quintero J.H. | spa |
dc.creator | Gonzalez-Hernandez R. | spa |
dc.creator | Ospina R. | spa |
dc.creator | Marino A. | spa |
dc.date.accessioned | 2017-12-19T19:36:44Z | |
dc.date.available | 2017-12-19T19:36:44Z | |
dc.date.created | 2017 | |
dc.identifier.issn | 17426588 | |
dc.identifier.uri | http://hdl.handle.net/11407/4279 | |
dc.description.abstract | Researchers 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.language.iso | eng | |
dc.publisher | Institute of Physics Publishing | spa |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85022062627&doi=10.1088%2f1742-6596%2f850%2f1%2f012002&partnerID=40&md5=5812470d8966f71b42e9673e1de6cf95 | spa |
dc.source | Scopus | spa |
dc.title | AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study | spa |
dc.type | Conference Paper | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.contributor.affiliation | Quintero, J.H., Materiales Nanoestructurados y Biomodelación, Universidad de Medellín, Medellín, Colombia | spa |
dc.contributor.affiliation | Gonzalez-Hernandez, R., Grupo de Investigación en Física Aplicada, Universidad Del Norte, Barranquilla, Colombia | spa |
dc.contributor.affiliation | Ospina, R., Escuela de Física, Centro de Materiales y Nanociencia, Universidad Industrial de Santander, Bucaramanga, Colombia | spa |
dc.contributor.affiliation | Marino, A., Laboratorio de Superconductividad y Nuevos Materiales, Universidad Nacional de Colombia, Bogotá D.C., Colombia | spa |
dc.identifier.doi | 10.1088/1742-6596/850/1/012002 | |
dc.subject.keyword | Computer Simulation | eng |
dc.subject.keyword | Crystal Structure | eng |
dc.subject.keyword | Nitrides | eng |
dc.subject.keyword | Point Defects | eng |
dc.subject.keyword | Solid Solutions | eng |
dc.subject.keyword | Superlattices | eng |
dc.subject.keyword | Atoms | eng |
dc.subject.keyword | Computer simulation | eng |
dc.subject.keyword | Crystal atomic structure | eng |
dc.subject.keyword | Crystal structure | eng |
dc.subject.keyword | Gold | eng |
dc.subject.keyword | Lattice theory | eng |
dc.subject.keyword | Nitrides | eng |
dc.subject.keyword | Nitrogen | eng |
dc.subject.keyword | Point defects | eng |
dc.subject.keyword | Refractory metal compounds | eng |
dc.subject.keyword | Solid solutions | eng |
dc.subject.keyword | Superlattices | eng |
dc.subject.keyword | Transition metals | eng |
dc.subject.keyword | Zinc sulfide | eng |
dc.subject.keyword | Density functional theory studies | eng |
dc.subject.keyword | Face-centered cubes (fcc) | eng |
dc.subject.keyword | Interstitial nitrogen | eng |
dc.subject.keyword | Interstitial sites | eng |
dc.subject.keyword | Pseudopotential plane-wave method | eng |
dc.subject.keyword | Series transitions | eng |
dc.subject.keyword | Transition metal nitrides | eng |
dc.subject.keyword | Wurtzite structure | eng |
dc.subject.keyword | Density functional theory | eng |
dc.publisher.faculty | Facultad de Ciencias Básicas | spa |
dc.abstract | Researchers 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.creator.affiliation | Materiales Nanoestructurados y Biomodelación, Universidad de Medellín, Medellín, Colombia | spa |
dc.creator.affiliation | Grupo de Investigación en Física Aplicada, Universidad Del Norte, Barranquilla, Colombia | spa |
dc.creator.affiliation | Escuela de Física, Centro de Materiales y Nanociencia, Universidad Industrial de Santander, Bucaramanga, Colombia | spa |
dc.creator.affiliation | Laboratorio de Superconductividad y Nuevos Materiales, Universidad Nacional de Colombia, Bogotá D.C., Colombia | spa |
dc.relation.ispartofes | Journal of Physics: Conference Series | spa |
dc.relation.ispartofes | Journal of Physics: Conference Series Volume 850, Issue 1, 13 June 2017 | spa |
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dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/conferenceObject | |
dc.identifier.reponame | reponame:Repositorio Institucional Universidad de Medellín | spa |
dc.identifier.instname | instname:Universidad de Medellín | spa |
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