Structure and energetics of hydroxylated silica clusters, (SiO2)M(H2O)N, M = 8, 16 and N = 1 − 4: A global optimisation study

► Hydroxylated silica clusters are studied using global optimisation. ► Empirical potentials and Density Functional Theory are used to generate geometries. ► Hydroxylation and condensation reactions are found to be energetically downhill. ► Clusters become increasingly tetrahedral with increasing level of hydroxylation. ► Hydroxylation appears to affect the structure of smaller anhydrous clusters more than larger ones.