title: The role of curvature in Diels-Alder functionalization of carbon-based materials.
abstract: We have estimated theoretically the impact of curvature on the free energies of activation and reaction associated with Diels-Alder reactions on carbon-based materials. Significant reduction is observed for both energy values with increasing curvature for core-functionalization, while the opposite trend prevails for edge-functionalization, as further supported by SEM/fluorescence measurements.
authors.affiliation: Laboratory of Polymeric and Composite Materials (LPCM), Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons, Place du Parc 23, B-7000 Mons, Belgium.
authors.forename: B
authors.initials: B
authors.lastname: Willocq
authors.forename: V
authors.initials: V
authors.lastname: Lemaur
authors.forename: M
authors.initials: M
authors.lastname: El Garah
authors.forename: A
authors.initials: A
authors.lastname: Ciesielski
authors.forename: P
authors.initials: P
authors.lastname: Samorì
authors.forename: J-M
authors.initials: JM
authors.lastname: Raquez
authors.forename: Ph
authors.initials: P
authors.lastname: Dubois
authors.forename: J
authors.initials: J
authors.lastname: Cornil