مؤتمر
AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study
| العنوان: | AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study |
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| المؤلفون: | Quintero J.H., Gonzalez-Hernandez R., Ospina R., Marino A. |
| المساهمون: | Quintero, J.H., Materiales Nanoestructurados y Biomodelación, Universidad de Medellín, Medellín, Colombia, Gonzalez-Hernandez, R., Grupo de Investigación en Física Aplicada, Universidad Del Norte, Barranquilla, Colombia, Ospina, R., Escuela de Física, Centro de Materiales y Nanociencia, Universidad Industrial de Santander, Bucaramanga, Colombia, Marino, A., Laboratorio de Superconductividad y Nuevos Materiales, Universidad Nacional de Colombia, Bogotá D.C., Colombia |
| المصدر: | Scopus |
| بيانات النشر: | Institute of Physics Publishing Facultad de Ciencias Básicas |
| سنة النشر: | 2017 |
| المجموعة: | Universidad de Medellin: Repositorio Institucional |
| مصطلحات موضوعية: | Computer Simulation, Crystal Structure, Nitrides, Point Defects, Solid Solutions, Superlattices, Atoms, Crystal atomic structure, Gold, Lattice theory, Nitrogen, Refractory metal compounds, Transition metals, Zinc sulfide, Density functional theory studies, Face-centered cubes (fcc), Interstitial nitrogen, Interstitial sites, Pseudopotential plane-wave method, Series transitions, Transition metal nitrides, Wurtzite structure, Density functional theory |
| الوصف: | 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. |
| نوع الوثيقة: | conference object |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 17426588 |
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| DOI: | 10.1088/1742-6596/850/1/012002 |
| الإتاحة: | https://doi.org/10.1088/1742-6596/850/1/012002Test https://doi.org/10.1016/j.apsusc.2007.02.081Test https://doi.org/10.1103/PhysRevB.70.045414Test http://hdl.handle.net/11407/4279Test |
| حقوق: | info:eu-repo/semantics/restrictedAccess |
| رقم الانضمام: | edsbas.FF810E2F |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 17426588 |
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| DOI: | 10.1088/1742-6596/850/1/012002 |