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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

6 Scopus Citations
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Author(s)

  • X. Q. Shi
  • H. Xu
  • M. A. Van Hove
  • N. H. Moreira
  • A. L. Rosa
  • And 1 others
  • Th. Frauenheim

Detail(s)

Original languageEnglish
Pages (from-to)289-292
Journal / PublicationSurface Science
Volume606
Issue number3-4
Publication statusPublished - Feb 2012

Abstract

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 [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. © 2011 Elsevier B.V. All rights reserved.

Research Area(s)

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

Citation Format(s)

Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'. / Shi, X. Q.; Xu, H.; Van Hove, M. A.; Moreira, N. H.; Rosa, A. L.; Frauenheim, Th.

In: Surface Science, Vol. 606, No. 3-4, 02.2012, p. 289-292.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review