Počet záznamů: 1
Calculation and analysis of vibrational spectra of PbCl(2)-Sb(2)O(3)-TeO(2) glass from first principles
- 1.
SYSNO ASEP 0366600 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Calculation and analysis of vibrational spectra of PbCl(2)-Sb(2)O(3)-TeO(2) glass from first principles Tvůrce(i) Macháček, J. (CZ)
Kostka, Petr (UACH-T)
Liška, M. (SK)
Zavadil, Jiří (URE-Y) RID
Gedeon, O. (CZ)Zdroj.dok. Journal of Non-Crystalline Solids. - : Elsevier - ISSN 0022-3093
Roč. 357, č. 14 (2011), s. 2562-2570Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova vibrational spectrum ; tellurite glass ; ab initio molecular simulation Vědní obor RIV JH - Keramika, žáruvzdorné materiály a skla CEP GA104/08/0734 GA ČR - Grantová agentura ČR 2A-1TP1/063 GA MPO - Ministerstvo průmyslu a obchodu CEZ AV0Z40320502 - UACH-T (2005-2011) AV0Z20670512 - URE-Y (2005-2011) UT WOS 000292663700012 DOI 10.1016/j.jnoncrysol.2011.03.010 Anotace Ternary PbCl(2)-Sb(2)O(3)-TeO(2) system provides promising materials for photonic applications. Glasses in this system are thermally stable, their refraction index is about 2.2 and they are transparent from 400 nm up to 6 mu m. The ab initio molecular dynamics (MD) simulations of xPbCl(2)-10SbO(3/2)-(90-x)TeO(2) glasses (x = 10, 20, 30, 40, and 50) were carried out using density functionals, the plane-wave basis set expansion, and the projector-augment waves (PAW). The resulting glassy structures were analyzed with the help of partial radial distribution functions (RDF) and partial coordination numbers. Good agreement with the available experimental data was confirmed. The axial and equatorial oxygen atoms of TeO(4) trigonal bi-pyramids were distinguished. Vibrational frequencies and their corresponding eigen-modes were found by diagonalization of the dynamical matrix. The simulated vibrational spectra were decomposed to determine the contributions from individual atomic species and some more complex structural features and compared with experimental Raman spectra. The spectral decomposition was carried out by projecting vibrational displacement vectors onto various normal modes of typical symmetric structural units. The method proved to be able to successfully interpret the experimental Raman spectra. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2012
Počet záznamů: 1