Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides

2nd International Symposium on Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering

材料科学;物理学

Poleshchuk, O Kh^1,2 ; Egorov, N.B.^1 ; Akimov, D.V.^1 ; Zherin, I.I.^1 ; Zhuravlev, N.A.^1

National Research Tomsk Polytechnic University, 30 Lenina ave., Tomsk

634050, Russia^1

Tomsk State Pedagogical University, 60 Kievskaya street, Tomsk

634061, Russia^2

关键词: Lead chalcogenides;    Quantum chemical calculations;    Quantum chemical studies;    Raman and IR spectrum;    Structure and properties;    Theoretical methods;    Thermodynamic characteristics;    Thermodynamic parameter;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/112/1/012022/pdf
DOI  :  10.1088/1757-899X/112/1/012022

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

In the present work the theoretical methods B3LYP/SDD, GGA and BP86/TZ2P were used for quantum-chemical calculations of lead chalcogenides. It is shown that these levels of theory are applicable for assessment of their geometric parameters, Raman and IR spectra and thermodynamic characteristics. It is shown that there are correlations between the experimental and calculated characteristics of lead sulphide, selenide and telluride. The influence of different isotopes of lead, sulphur, selenium and tellurium on the thermodynamic parameters and the Raman spectra for the lead chalcogenides is shown.