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Ab initio modeling of fused silica, crystal quartz, and water Raman spectra
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SYSNO ASEP 0369391 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio modeling of fused silica, crystal quartz, and water Raman spectra Author(s) Dračínský, Martin (UOCHB-X) RID, ORCID
Benda, Ladislav (UOCHB-X) RID
Bouř, Petr (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 512, č. 13 (2011), s. 54-59Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords fused silica ; Raman spectroscopy ; Car-Parrinello molecular dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/11/0105 GA ČR - Czech Science Foundation (CSF) LH11033 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000293567500009 DOI 10.1016/j.cplett.2011.06.077 Annotation Fused silica light-scattering properties are important for many industrial and laboratory applications. In this work, ab initio molecular dynamics employing periodic boundary conditions are used to simulate its structure and Raman scattering. Fused silica geometry is modeled as a frozen liquid, and the spectra are compared to those of crystal quartz. The method is tested also on Raman spectra of liquid water. Structural similarities between water and fused silica are discussed. The modeling agrees with experiment and suggests that most fused silica spectral features can be explained within the harmonic approximation. The combination of Raman spectroscopy with theoretical computations thus appears useful for structural studies of amorphous materials. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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