Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations

Simulated IR spectra of two silicate glass models, one similar to the 45S5 bioglass and a phosphorous-free soda-lime glass have been compared at a B3LYP level with double-ζ polarised Gaussian basis set and the Crystal06 code. The effect of phosphorous presence in the glassy framework on structure and frequencies has been assessed.