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Vibrational Frequencies for Model Silicates: Extensions Beyond Molecular Properties

Published online by Cambridge University Press:  26 February 2011

Kim F. Ferris and
Steven M. Risser
Kim F. Ferris
Affiliation:
Pacific Northwest Laboratory Richland, WA 99352
Steven M. Risser
Affiliation:
Pacific Northwest Laboratory Richland, WA 99352
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Abstract

The investigation of surface properties for ceramic materials often focuses on molecular properties, both in terms of model systems and methods. Typically, we use molecular species (i.e. SiO4H4 , H3SiOH) to represent silica surfaces, often resulting in poor prediction of absorption phenomena. Dielectric effects, even when approximated by electrostatic and dipolar interactions, can have significant effects on the charge distribution and surface absorption characteristics of model molecular complexes. In this paper, we report on the effect of the surrounding matrix on the harmonic vibrational frequencies by employing reaction field techniques in electronic structure calculations. Comparisons of molecular-based to reaction field affected properties will be made to illustrate the extensions of the molecular to the extended network domain.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990, 245
Copyright
Copyright © Materials Research Society 1991

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References

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