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4Â¥: Originally posted by ÕÅÓÀ³¬1314 at 2014-08-26 20:01:00
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Abstract Submitted
for the MAR14 Meeting of
The American Physical Society
Density functional theory investigation of cyclohexane as a po-
tential functionalizing agent on graphene
1
CEREN SIBEL SAYIN, Depart-
ment of Physics, Middle East Technical University, Ankara, Turkey, DANIELE
TOFFOLI, Department of Chemistry, Middle East Technical University, Ankara,
Turkey, HANDE UST  UNEL, Department of Physics, Middle East Technical Uni-

versity, Ankara, Turkey | Single molecules can functionalize graphene both cova-
lently and non-covalently for use in various applications. Their adsorption properties
also become important in graphene-based catalysis. In this talk, we present den-
sity functional theory (DFT) results of the interaction of cyclohexane, cyclohexyl
and cyclohexene with pristine and defected graphene. We investigate structural and
electronic changes induced in graphene upon adsorption and explore the potential-
ity of graphene to be employed in the catalytic oxidation/hydrogenation of these
molecules.
1We acknowledge the computational resources provided by ULAKBIM High Perfor-
mance and Grid Computing Center.
Ceren Sibel Sayin
Department of Physics, Middle East Technical University, Ankara, Turkey
Date submitted: 05 Nov 2013 Electronic form version 1.4
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