Počet záznamů: 1

Ab initio modeling of fused silica, crystal quartz, and water Raman spectra

  1. 1.
    0369391 - UOCHB-X 2012 RIV NL eng J - Článek v odborném periodiku
    Dračínský, Martin - Benda, Ladislav - Bouř, Petr
    Ab initio modeling of fused silica, crystal quartz, and water Raman spectra.
    Chemical Physics Letters. Roč. 512, č. 13 (2011), s. 54-59 ISSN 0009-2614
    Grant CEP: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033
    Grant ostatní: GA MŠk(CZ) 2B08021
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: fused silica * Raman spectroscopy * Car-Parrinello molecular dynamics
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.337, rok: 2011

    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.
    Trvalý link: http://hdl.handle.net/11104/0006744