Electronic-Adsorption Properties of Nonpolar ZnO Surface
Journal Title: Фізика і хімія твердого тіла - Year 2014, Vol 15, Issue 1
Abstract
The adsorption of H2O, CO, NH3, O2, H2, methanol, ethanol, and acetone on nonpolar ZnO surface were investigated using first principles calculations. The optimal adsorption positions and orientations of considered molecules on ZnO surface are determined and the adsorption energies are calculated. Two mechanisms of adsorption process are considered: adsorption-induced reconstruction of the ZnO surface; charge transfer between the molecules and the surface, that lead to the changes of electronic structure of the ZnO surface.
Authors and Affiliations
O. V. Bovgyra, M. V. Kovalenko
Keywords
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