Institute of Computational and Theoretical Studies
Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'
The adsorption of methylphosphonic acid (MPA, formula CH 3-PO 3H 2) on ZnO(10-10) surfaces has been investigated by first-principles density-functional total energy calculations. We show that substrate mediated interactions between co-adsorbates can significantly affect the binding energy of MPA on the ZnO surface, which leads to a preferential molecular dimer assembly along the polar  direction (i.e. along the Zn-O dimer direction). We propose that this is caused by a local charge compensation mechanism due to the relaxation of the ZnO surface and suggest that this concept can be applied to other adsorbates on metal oxide surfaces with metal-oxygen dimers. © 2011 Elsevier B.V. All rights reserved.
Density-functional theory (DFT), Phosphonic acid, Zinc oxide (ZnO)
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Shi, X. Q., H. Xu, M. A. Van Hove, N. H. Moreira, A. L. Rosa, and Th. Frauenheim. "Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'." Surface Science 606.4-3 (2012): 289-292.