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Ab initio modeling of fused silica, crystal quartz, and water Raman spectra
- 1.0369391 - ÚOCHB 2012 RIV NL eng J - Journal Article
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. E-ISSN 1873-4448
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:GA MŠk(CZ) 2B08021
Program: 2B
Institutional research plan: CEZ:AV0Z40550506
Keywords : fused silica * Raman spectroscopy * Car-Parrinello molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.337, year: 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.
Permanent Link: http://hdl.handle.net/11104/0006744
Number of the records: 1