Abstract
Density functional theory is employed to investigate optimal adsorption geometries and binding energies of vinyl phosphonic and ethanoic acids on the Al(111) surface. Tribridged, bi-bridged, and unidentate coordinations for adsorbates are examined to determine optimal binding sites on the surface. An analysis of charge density of states of oxygen involved in reacting with aluminum ions reveals changes in atomic bonding. For these acid molecules, the favorable decomposition pathways lead to fragments of vinyl and alkyl chains bonding to the Al(111) surface with phosphorus and carbon ions. The final optimal decomposition geometries and binding energies for various decomposition stages are also discussed.
Original language | English (US) |
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Pages (from-to) | 7366-7375 |
Number of pages | 10 |
Journal | Journal of Physical Chemistry C |
Volume | 111 |
Issue number | 20 |
DOIs | |
State | Published - May 24 2007 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films