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

被引：8

作者：

Bocharov, Dmitry ^{[1
]}

Anspoks, Andris ^{[1
]}

Timoshenko, Janis ^{[2
]}

Kalinko, Aleksandr ^{[3
]}

Krack, Matthias ^{[4
]}

Kuzmin, Alexei ^{[1
]}

机构：

[1] Univ Latvia, Inst Solid State Phys, Kengaraga St 8, LV-1063 Riga, Latvia

[2] SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11794 USA

[3] Univ Paderborn, Dept Chem, Nat Wissensch Fak, Warburger Str 100, D-33098 Paderborn, Germany

[4] Paul Scherrer Inst, Forsch Str 111, CH-5232 Villigen, Switzerland

来源：

RADIATION PHYSICS AND CHEMISTRY | 2020年 / 175卷

关键词：

Copper nitride; Cu3N; Extended X-ray absorption fine structure (EXAFS); Ab initio molecular dynamics; ABSORPTION FINE-STRUCTURE; COPPER NITRIDE; THIN-FILM; GROWTH; TIN;

D O I：

10.1016/j.radphyschem.2018.12.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 NCu 6 octahedra and strong correlation in atomic motion within -N-Cu-N- atom chains as well as support anisotropy of copper thermal vibrations.

引用

页数：4

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