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4楼2014-08-26 20:01:00
2楼2014-08-26 12:51:18
3楼2014-08-26 20:00:02
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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 |
5楼2014-08-29 16:14:48
