Single-Hydrogen Dissociation Paths for Upright and Flat Acetophenone Adsorbates on the Si(001) Surface

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 the...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2014-10, Vol.118 (41), p.23682-23689
Main Author: Mehdipour, Hamid
Format: Article
Language:English
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp5049259