Interpretation of the Cu K-edge EXAFS spectra of Cu&lt;sub&gt;3&lt;/sub&gt;N using ab initio molecular dynamics

Bocharov, Dmitry; Anspoks, Andris; Timoshenko, Janis; Kalinko, Aleksandr; Krack, Matthias; Kuzmin, Alexei

doi:10.1016/j.radphyschem.2018.12.020

Interpretation of the Cu K-edge EXAFS spectra of Cu₃N using ab initio molecular dynamics

Bocharov D, Anspoks A, Timoshenko J, Kalinko A, Krack M & Kuzmin A

Citation

Bocharov, D., Anspoks, A., Timoshenko, J., Kalinko, A., Krack, M., & Kuzmin, A. (2020). Interpretation of the Cu K-edge EXAFS spectra of Cu₃N using ab initio molecular dynamics. Radiation Physics and Chemistry, 175, 108100 (4 pp.). https://doi.org/10.1016/j.radphyschem.2018.12.020

Persistent URL https://www.dora.lib4ri.ch/psi/islandora/object/psi:32601

Cubic copper nitride (Cu₃N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the temperature range from 300 K to 700 K in order to probe the details of Cu₃N lattice dynamics. The Cu K-edge extended X-ray absorption fine structure (EXAFS) spectrum of bulk Cu₃N was used to validate AIMD simulations at 300 K. The AIMD results suggest strong anharmonicity of the Cu-N and Cu-Cu bonds, the rigidity of NCu₆ octahedra and strong correlation in atomic motion within -N-Cu-N- atom chains as well as support anisotropy of copper thermal vibrations.

Details

Publication Type

Journal Article

Title

Interpretation of the Cu K-edge EXAFS spectra of Cu₃N using ab initio molecular dynamics

Author(s)

Bocharov, Dmitry

Anspoks, Andris

Timoshenko, Janis

Kalinko, Aleksandr

Krack, Matthias (4802 Multiscale Materials Modelling)

Kuzmin, Alexei