Vibrational features of phosphor-silicate glasses: Periodic B3LYP Simulations.

B3LYP periodic calculations with double-f polarised basis set using CRYSTAL06 code have been run on a bioactivephospho-silicate glass similar in composition to Bioglass 45S5 (46.1 SiO2, 24.4 Na2O, 26.9 CaO and2.6 P2O5 mol%) and a phosphorous-free soda-lime glass (49.5 SiO2, 24.2 Na2O and 26.4 CaO mol%). Initialstructures have been obtained through a melt-quench process by classical molecular dynamics techniquesand the effect of phosphorous on the glass network structure and dynamics have been assessedby B3LYP vibrational spectra.