Abstract
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.
| Original language | English |
|---|---|
| Title of host publication | IOP Conference Series: Materials Science and Engineering |
| Publisher | Institute of Physics Publishing |
| Volume | 112 |
| Edition | 1 |
| DOIs | |
| Publication status | Published - 18 Feb 2016 |
| Event | 2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015 - Belokuriha, Altay, Russian Federation Duration: 7 Sep 2015 → 15 Sep 2015 |
Other
| Other | 2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015 |
|---|---|
| Country | Russian Federation |
| City | Belokuriha, Altay |
| Period | 7.9.15 → 15.9.15 |
ASJC Scopus subject areas
- Engineering(all)
- Materials Science(all)
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Poleshchuk, O. K., Egorov, N. B., Akimov, D. V., Zherin, I. I., & Zhuravlev, N. A. (2016). Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides. In IOP Conference Series: Materials Science and Engineering (1 ed., Vol. 112). [012022] Institute of Physics Publishing. https://doi.org/10.1088/1757-899X/112/1/012022