Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations

Realistic models of amorphous silica surfaces with different degrees of hydroxylation and of the MCM-41 mesoporous material are determined ab initio at the B3LYP level. Comparison with structural and vibrational experimental data confirms the validity of these models, which will be very useful for future computational studies.