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)

Access to Document

10.1088/1757-899X/112/1/012022

Fingerprint Dive into the research topics of 'Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides'. Together they form a unique fingerprint.

Cite this

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

@inproceedings{f881f6f86e8042b4acf7bc8bfb7af60e,

title = "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.",

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

year = "2016",

month = feb,

day = "18",

doi = "10.1088/1757-899X/112/1/012022",

language = "English",

volume = "112",

booktitle = "IOP Conference Series: Materials Science and Engineering",

publisher = "Institute of Physics Publishing",

edition = "1",

note = "2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015 ; Conference date: 07-09-2015 Through 15-09-2015",

}

TY - GEN

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.

UR - http://www.scopus.com/inward/record.url?scp=84964592887&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84964592887&partnerID=8YFLogxK

U2 - 10.1088/1757-899X/112/1/012022

DO - 10.1088/1757-899X/112/1/012022

M3 - Conference contribution

AN - SCOPUS:84964592887

VL - 112

BT - IOP Conference Series: Materials Science and Engineering

PB - Institute of Physics Publishing

T2 - 2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015

Y2 - 7 September 2015 through 15 September 2015

ER -