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Single-hydrogen dissociation paths for upright and flat acetophenone adsorbates on the Si(001) surface

Mehdipour, H ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1021/jp5049259
  3. Abstract:
  4. Using cluster-based density functional theory we investigate adsorption configurations of an acetophenone molecule on a Si(001) surface and their follow-up proton transfer processes. We examine two possible types of dative-adsorption configurations, up-right standing and flat, as well as compute their follow-up kinetically preferable on-dimer, interdimer, and inter-row proton transfers. Energetics of possible conversions between the achieved adsorption configurations are computed as well. Using all the data obtained, we theoretically illustrate reaction pathways leading to detached hydrogen positions captured in STM imaging of a Si(001) surface exposed to acetophenone vapor at room temperature
  5. Keywords:
  6. Acetophenones ; Hydrogen dissociation ; Si(001) surfaces
  7. Source: Journal of Physical Chemistry C ; Volume 118, Issue 41 , 16 October , 2014 , Pages 23682-23689 ; ISSN: 19327447
  8. URL: http://pubs.acs.org/doi/abs/10.1021/jp5049259