Hostname: page-component-848d4c4894-xfwgj Total loading time: 0 Render date: 2024-06-17T18:51:11.692Z Has data issue: false hasContentIssue false
  • English
  • Français

Meg Density Functional Calculation of Zeolite Energies

Published online by Cambridge University Press:  28 February 2011

Harry H. Hummel  and
Roy G. Gordon
Harry H. Hummel
Affiliation:
Harvard University, Dept. of Chemistry, 12 Oxford St., Cambridge, MA 02138
Roy G. Gordon
Affiliation:
Harvard University, Dept. of Chemistry, 12 Oxford St., Cambridge, MA 02138
Get access

Abstract

We have calculated the total energy of a simple zeolite structure, sodalite, Na8Cl2Si6Al6O24 using the Modified Electron Gas (MEG) technique for the static lattice and for spherical ions. Comparison with the constituent oxides and chlorides gives a ΔGf of -0.394 au. Calculated bond lengths in the aluminosilicate framework are within 4% of the values obtained from experiment, but bond angles have error up to 12%.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 159
Copyright
Copyright © Materials Research Society 1989

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

1. Slater, J.C., Phys. Rev. 81, 385–390 (1951).Google Scholar
2. Kohn, W. and Sham, L.J., Phys. Rev. 140, A1133–A1138 (1965).Google Scholar
3. Clugston, M.J., Adv. Phys. 21 (6), 893–912 (1978).Google Scholar
4. Jackson, M.D. and Gordon, R.G., Phys. Chem. Mineral, 1988 (in press).Google Scholar
5. Watson, R., Phys. Rev. 111, 1108 (1958).Google Scholar
6. Waldman, M. and Gordon, R.G., J. Chem. Phys. 71, 1325 (1979).CrossRefGoogle Scholar
7. Newsam, J.M., Science 231, 1093–1099 (1986).Google Scholar
8. Barrer, R.M., Zeolites and Clay Minerals as Sorbents and Molecular Sieves, (Academic Press, London, 1978), 497 pp.Google Scholar
9. Gottardi, G. and Galli, E., Natural Zeolites. (Springer-Verlag, Berlin, 1985)Google Scholar
10. Wyckoff, R.W.G., Crystal Structures Vol. 1 &2 (J. Wylie, New York, 1963).Google Scholar
11. Mulhausen, C., Ph.D. Thesis, Harvard University, (1980).Google Scholar
12. Tosi, M.P., Solid State Phys. 16, (2), (1964).Google Scholar
13. Hemley, R.J. and Gordon, R.G., J. Geophys. Res., 90, 7803–7813 (1985).Google Scholar
14. Pearson, W.B. et al. eds., Structure Reports 32A, 490 (1967).Google Scholar