a theoretical study of water-adsorption on (10-10) and (0001) ZnO surfaces-molecular cluster, basis-set and effective core potential dependence
TheochemJournal of Molecular Structure (1995)
- ISSN: 01661280
Abstract
The adsorption of water molecule and hydroxyl ions on the 10 over bar 10 and 0001 ZnO surfaces has been studied for (ZnO)(4), (ZnO)(5) and (ZnO)(6) cluster models. Different representations for the atomic basis sets and the effective core potential (ECP) approximations have been employed and the effects of cluster size, conformation and basis sets are analyzed and discussed.
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