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Issue 3, 2003
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Potential energy function for apatites

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Abstract

An empirical potential energy function for fluor- and for hydroxyapatite is formulated and parametrised. The parameter optimisation involves a hierarchy of reference data and techniques comprising of quantum-chemical calculations for Coulomb interactions and intramolecular contributions, as well as experimental data and molecular dynamics simulations for the remaining nonbonded parameters. For fluorapatite both a flexible and a rigid phosphate model are derived, while for hydroxyapatite only the rigid variant is determined. Simulations with the final models reproduce the experimental crystal parameters within less than 1% deviation for a wide range of temperatures between 73 and 1273 K. In the case of flexible fluorapatite the computed and the experimental infrared spectra at 300 K agree excellently.

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Publication details

The article was received on 22 Aug 2002, accepted on 10 Dec 2002 and first published on 02 Jan 2003


Article type: Paper
DOI: 10.1039/B208209H
Citation: Phys. Chem. Chem. Phys., 2003,5, 635-639

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    Potential energy function for apatites

    S. Hauptmann, H. Dufner, J. Brickmann, S. M. Kast and R. S. Berry, Phys. Chem. Chem. Phys., 2003, 5, 635
    DOI: 10.1039/B208209H

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