Four-membered rings family in the Si–O extended rocking IR band from quantum chemistry calculations |
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Authors: | Elia Monsivais-Gámez Facundo Ruiz J R Martínez |
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Institution: | (1) Instituto Tecnológico de Monterrey Campus San Luis Potosí, San Luis Potosi, SLP, Mexico;(2) Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosi, SLP, Mexico |
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Abstract: | We calculate the vibrational modes of four-membered rings family in the Si–O extended rocking infrared for vitreous SiO2 materials. In particular these species are obtained in the early stages of the sol–gel process. We have performed high quality
quantum-mechanical calculations based on cluster models and gradient corrected density functional theory, (GC-DFT). Three
possible configurations were obtained, a regular planar, a slightly deformed or quasi-planar, and a deformed ring. According
to our result, the more probable one is the slightly deformed configuration. The calculated vibrational frequencies are compared
with experimental IR and Raman results obtaining very good agreement. Also, we calculated geometries and vibrational frecuencies
for three-membered rings. We found that 3- and 4-fold rings show evidence of decoupled vibrational modes, those modes are
compared with a Raman spectrum obtaining very good coincidence. |
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Keywords: | Sol-gel Structure Density functional Vibrational frequency |
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