Title
Stability of CH3 molecules trapped on hydrogenated sites of grapheneStability of CH3 molecules trapped on hydrogenated sites of graphene
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
Amsterdam,
Subject
Physics
Source (journal)
Physica: B: condensed matter. - Amsterdam
Volume/pages
455(2014), p. 60-65
ISSN
0921-4526
ISI
000344239200016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We study the effect of a hydrogen atom on the thermal stability of a trapped CH3 molecule on graphene using ReaxFF molecular dynamics simulations. Due to the hydrogen-molecule interaction, enhanced pinning of the CH3 molecule is observed when it is positioned adjacent to the graphene site with the hydrogen atom. We discuss the formation process of such a stable configuration, which originates from different adhesion and migration energies of the hydrogen atom and the CH3 molecule. We also studied the effect of the CH3-H configuration on the electronic transport properties of graphene nanoribbons using first principles density-functional calculations. We found that the formation of the CH3-H structure results in extra features in the transmission spectrum due to the formation of strongly localized states, which are absent when the CH3 molecule is trapped on pristine graphene. Our findings will be useful in exploiting gas sensing properties of graphene, especially for selective detection of individual molecules. (C) 2014 Elsevier B.V. All rights reserved.
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