Please use this identifier to cite or link to this item: http://earchive.tpu.ru/handle/11683/25815
Title: Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides
Authors: Poleshchuk, Oleg Khemovich
Egorov, Nikolai Borisovich
Akimov, Dmitry Vasilievich
Zherin, Ivan Ignatyevich
Zhuravlev, N. A.
Keywords: квантохимические исследования; квантово-химические расчеты; свинец; сульфид цинка; селениды; теллуриды; комбинационное рассеяние; халькогениды свинца
Issue Date: 2016
Publisher: IOP Publishing
Citation: Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides / O. Kh. Poleshchuk [et al.] // IOP Conference Series: Materials Science and Engineering. — 2016. — Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015) : 2nd International Symposium, 7–15 September 2015, Belokuriha, Russia : [proceedings]. — [012022, 9 p.].
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.
URI: http://earchive.tpu.ru/handle/11683/25815
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