Hostname: page-component-78c5997874-s2hrs Total loading time: 0 Render date: 2024-11-05T10:17:48.506Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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.

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Chakoumakos, B.C. and Gibbs, G.V. J. Phys. Chem.1986 90, 966,Google Scholar
1a. Sauer, J. J. Phys. Chem.1987 91, 2315, R.K. Iler (1979)Google Scholar
1a. “The Chemistry of Silica, Solubility, Polymerization, Colloid and Surface Properties” (New York: J. Wiley and Sons)Google Scholar
1b., Ugliengo, P., Saunders, V., and Garrone, E. (1990) J. Phys. Chem. 94, 2260.Google Scholar
[2] Sauer, J. and Zahradnik, R. (1984) Int. J. Quant. Chem 26, 793.Google Scholar
[3] Ferris, K.F. (1990) Surface Science, submitted.Google Scholar
[4] Gaussian 86, Frisch, M.J., Binkley, J.S., Schlegel, H.B., Raghavachari, K., Melius, C.F., Martin, R.L., Stewart, J.J.P., Bobrowicz, F.W., Rohlfing, C.M., Kahn, L.R., Defrees, D.J., Seeger, R., Whiteside, R.A., Fox, D.J., Fluder, E.M., and Pople, J.A.,Carnegie-MellonChemistry Publishing Unit, Pittsburgh, 1984.Google Scholar
[5] Dupuis, M., Watts, J.D., Villar, H.O., Hurst, G.J.B., HONDO7, Quantum Chemistry Program Exchange (1987).Google Scholar
[6] Kollman, P.A. and Singh, C., ESPOT, University of California, San Francisco, 1982.Google Scholar
[7] Ditchfield, R., Hehre, W.J., Pople, J.A., J. Chem. Phys., 54, 724 (1971);Google Scholar
7a. Snyder, L.C. and Wassermann, Z., Chem. Phys. Lett., 51, 349 (1977).Google Scholar
[8] Schlegel, H.B., J. Phys. Chem., 77, 3676 (1982).CrossRefGoogle Scholar
[9] Davidson, N., “Statistical Mechanics” New York: McGraw-Hill (1962).Google Scholar
[10] Ferris, K.F., Sosa, C.P., Pederson, L.R. (1990) Proc. Mater. Res. Soc.,“Optical Fiber Materials and Processing”Google Scholar
[11] Knozinger, H., “The Hydrogen Bond” Schuster, P., Zundel, G., and Sandorfy, C., Eds. (Amsterdam: North Holland) Vol III, Chap. 27. (1976) p.1263.Google Scholar