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

Sayin C. S. , Toffoli D. , TOFFOLİ H.

APPLIED SURFACE SCIENCE, vol.351, pp.344-352, 2015 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 351
  • Publication Date: 2015
  • Doi Number: 10.1016/j.apsusc.2015.05.123
  • Title of Journal : APPLIED SURFACE SCIENCE
  • Page Numbers: pp.344-352
  • Keywords: Graphene, Cyclohexane, Cyclohexene, Cyclohexyl, Functionalization, Density functional theory, CARBON NANOTUBES, CHEMICAL FUNCTIONALIZATION, ORGANIC-COMPOUNDS, CONDUCTIVITY, ADSORPTION, CATALYSIS, OXIDATION, BOOSTS


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. (C) 2015 Elsevier B.V. All rights reserved.