| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382348 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Hydroxylated silica clusters are studied using global optimisation. ⺠Empirical potentials and Density Functional Theory are used to generate geometries. ⺠Hydroxylation and condensation reactions are found to be energetically downhill. ⺠Clusters become increasingly tetrahedral with increasing level of hydroxylation. ⺠Hydroxylation appears to affect the structure of smaller anhydrous clusters more than larger ones.
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Authors
Edwin Flikkema, Kim E. Jelfs, Stefan T. Bromley,