Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'

Article ID	Journal	Published Year	Pages	File Type
5423410	Surface Science	2012	4 Pages	PDF

Abstract

âº The adsorption of methylphosphonic acid on ZnO(10-10) surfaces is studied by first-principles calculations. âº A general stabilization mechanism for adsorbates on surfaces containing metal-oxygen dimers is discovered. âº The in-plane polar direction is the favored molecular dimer assembly orientation. âº The charge on the local adsorption complexes is the key factor for the favored assembly direction.

Keywords

Phosphonic acid Zinc oxide (ZnO)Density-functional theory (DFT)

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

Preview

Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'

Authors

X.Q. Shi, H. Xu, M.A. Van Hove, N.H. Moreira, A.L. Rosa, Th. Frauenheim,