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

5th Colombian Conference of Engineering Physics

物理学;工业技术

Quintero, J.H.^1 ; Gonzalez-Hernandez, R.^2 ; Ospina, R.^3 ; Marino, A.^4

Materiales Nanoestructurados y Biomodelación, Universidad de Medellín, Medellín, Colombia^1

Grupo de Investigación en Física Aplicada, Universidad Del Norte, Barranquilla, Colombia^2

Escuela de Física, Centro de Materiales y Nanociencia, Universidad Industrial de Santander, Bucaramanga, Colombia^3

Laboratorio de Superconductividad y Nuevos Materiales, Universidad Nacional de Colombia, Bogotá D.C., Colombia^4

关键词: Density functional theory studies;    Face-centered cubes (fcc);    Interstitial nitrogen;    Interstitial sites;    Pseudopotential plane-wave method;    Series transitions;    Transition metal nitrides;    Wurtzite structure;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/850/1/012002/pdf
DOI  :  10.1088/1742-6596/850/1/012002

学科分类：工业工程学

来源: IOP

【 摘 要 】

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.