title: Regioselectivity control of graphene functionalization by ripples.
abstract: Ripples naturally occur in graphene sheets. First-principles calculations reveal that, by altering the pyramidalization angles of the carbon atoms, these ripples can be used to direct the chemical reactivity of graphene towards hydrogenation. A fraction of the carbon atoms of a rippled graphene, located around the crests and troughs, show significantly increased reactivity. The remaining carbon atoms have comparable reactivity to those in a flat graphene. To illustrate the increased reactivity, we show that hydrogenation becomes exothermic when the characteristic ratio between the amplitude and wavelength reaches ~0.55. This finding offers a practical chemical venue for regioselectivity control of graphene functionalization. While the rippling does not directly affect the band gap of the graphene, the rippling-induced hydrogenation does.
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China.
authors.forename: Xingfa
authors.initials: X
authors.lastname: Gao
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Xin
authors.initials: X
authors.lastname: Liu
authors.forename: T-L
authors.initials: TL
authors.lastname: Chan
authors.forename: Stephan
authors.initials: S
authors.lastname: Irle
authors.forename: Yuliang
authors.initials: Y
authors.lastname: Zhao
authors.forename: Shengbai B
authors.initials: SB
authors.lastname: Zhang
mesh_terms: D005461:Fluorine / Q000737:chemistry; D006108:Graphite / Q000737:chemistry*; D006865:Hydrogenation; D008962:Models, Theoretical; D011789:Quantum Theory
chemical_list: D005461:Fluorine; D006108:Graphite