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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
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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

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