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

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	https://doi.org/10.1088/1757-899X/112/1/012022
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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10.1088/1757-899X/112/1/012022

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Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides. / Poleshchuk, O. Kh; Egorov, N. B.; Akimov, D. V.; Zherin, I. I.; Zhuravlev, N. A.

IOP Conference Series: Materials Science and Engineering. Vol. 112 1. ed. Institute of Physics Publishing, 2016. 012022.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Poleshchuk, OK, Egorov, NB, Akimov, DV, Zherin, II & Zhuravlev, NA 2016, Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides. in IOP Conference Series: Materials Science and Engineering. 1 edn, vol. 112, 012022, Institute of Physics Publishing, 2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015, Belokuriha, Altay, Russian Federation, 7.9.15. https://doi.org/10.1088/1757-899X/112/1/012022

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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.",

author = "Poleshchuk, {O. Kh} and Egorov, {N. B.} and Akimov, {D. V.} and Zherin, {I. I.} and Zhuravlev, {N. A.}",

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T1 - Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides

AU - Poleshchuk, O. Kh

AU - Egorov, N. B.

AU - Akimov, D. V.

AU - Zherin, I. I.

AU - Zhuravlev, N. A.

PY - 2016/2/18

Y1 - 2016/2/18

N2 - 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.

AB - 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.

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BT - IOP Conference Series: Materials Science and Engineering

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