Title
Adsorption of small molecules on graphene
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Luton ,
Subject
Physics
Source (journal)
Microelectronics journal. - Luton
Volume/pages
40(2009) :4/5 , p. 860-862
ISSN
0026-2692
ISI
000265870200058
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
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