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Meg Density Functional Calculation of Zeolite Energies

  • Harry H. Hummel (a1) and Roy G. Gordon (a1)

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%.

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Meg Density Functional Calculation of Zeolite Energies

  • Harry H. Hummel (a1) and Roy G. Gordon (a1)

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