AB-INITIO STUDY OF SMALL GALLIUM PHOSPHATE CLUSTERS

Ab initio calculations have been performed on gallium phosphate cluste rs: Ga(OH)(4)(-), P(OH)(4)(+), (HO)(3)GaOP(OH)(3) and Ga2P2O4(OH)(8). The influences of the basis set and the level of theory on predicted c onfigurations of the clusters are discussed. Calculated IR spectra hav e been analyzed and compared with experimental ones. The potential ene rgy surface for the Ga-O interaction has been used to derive force-fie ld parameters. The latter were applied in the molecular dynamics simul ation of the berlinite and low-cristobalite modifications of GaPO4.