Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations

B3LYP periodic calculations with double-ζ polarised basis set using Crystal06 code have been run on a bioactive phospho-silicate glass similar in composition to Bioglass® 45S5 (46.1 SiO2, 24.4 Na2O, 26.9 CaO and 2.6 P2O5 mol%) and a phosphorous-free soda-lime glass (49.5 SiO2, 24.2 Na2O and 26.4 CaO mol%). Initial structures have been obtained through a melt-quench process by classical molecular dynamics techniques and the effect of phosphorous on the glass network structure and dynamics have been assessed by B3LYP vibrational spectra.