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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
Metadata
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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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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.