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

O. Kh Poleshchuk, N. B. Egorov, D. V. Akimov, I. I. Zherin, N. A. Zhuravlev

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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 languageEnglish
Title of host publicationIOP Conference Series: Materials Science and Engineering
PublisherInstitute of Physics Publishing
Volume112
Edition1
DOIs
Publication statusPublished - 18 Feb 2016
Event2nd 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 201515 Sep 2015

Other

Other2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015
CountryRussian Federation
CityBelokuriha, Altay
Period7.9.1515.9.15

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