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

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Volume
606
Identifiers
DOI: 10.1016/j.susc.2011.10.006
Keywords
  • Phosphonic Acid
  • Zinc Oxide (Zno)
  • Density-Functional Theory (Dft)

Abstract

Abstract The adsorption of methylphosphonic acid (MPA, formula CH3–PO3H2) 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 [0001] 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.

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