Ab initio study of small gallium phosphate clusters

Ab initio calculations have been performed on gallium phosphate clusters: Ga(OH)4−, P(OH)4+, (HO)3GaOP(OH)3 and Ga2P2O4)(OH)8. The influences of the basis set and the level of theory on predicted configurations of the clusters are discussed. Calculated IR spectra have been analyzed and compared with experimental ones. The potential energy surface for the GaO interaction has been used to derive force-field parameters. The latter were applied in the molecular dynamics simulation of the berlinite and low-cristobalite modifications of GaPO4.