Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives

Date

2015-10-01

Author

Sayin, Ceren Sibel
Toffoli, Daniele
Toffoli, Hande

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The interaction of cyclohexane (C6H12), cyclohexyl (C6H11*) and cyclohexene (C6H10) with both pristine and defective graphene (single vacancy and a carbon adatom), is systematically investigated within the density functional theory framework. C6H12 physisorbs on both pristine and defective graphene while C6H10 chemisorbs on graphene in the presence of an adatom. The C6H11* radical binds covalently with the graphene substrate in all adsorption geometries considered.

Subject Keywords

Density functional theory, Functionalization, Cyclohexyl, Cyclohexene, Graphene, Cyclohexane

URI

https://hdl.handle.net/11511/42583

Journal

APPLIED SURFACE SCIENCE

DOI

https://doi.org/10.1016/j.apsusc.2015.05.123

Collections

Department of Physics, Article

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Citation Formats

C. S. Sayin, D. Toffoli, and H. Toffoli, “Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives,” APPLIED SURFACE SCIENCE, pp. 344–352, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42583.