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)
Source Publication Title
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.