title: Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60.
abstract: Density functional calculations are used to study the role of edge-functionalization on the structure and electronic properties of cycloparaphenylene (CPPs) containing from six to twenty benzenoid rings. We substitute hydrogen by the halogens fluorine, chlorine and bromine. The resultant Cyclotetrahalo-p-phenylenes are compared with their hydrogenated equivalents, related linear paraphenyl and fluoro-paraphenyl polymers, and functionalised armchair edges in graphene nanoribbons. Notably we consider both structural and electronic evolution. Finally we examine C60@[10]CPP, i.e. C60 encapsulated within [10]CPP, with the various ring terminations. The effect of halogenation on electronic level position around the gap strongly affects their capacity to form donor-acceptor pairs with fullerenes.
authors: Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS UMR 6502, F-44322 Nantes, France. chris.ewels@cnrs-imn.fr.
authors: J
authors: J
authors: Rio
authors: Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS UMR 6502, F-44322 Nantes, France. chris.ewels@cnrs-imn.fr and Physics Department, Gebze Technical University, Gebze, Turkey.
authors: D
authors: D
authors: Erbahar
authors: School of Electrical and Electronic Engineering, University of Newcastle, Newcastle upon Tyne, NE 1 7RU, UK.
authors: M
authors: M
authors: Rayson
authors: Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS UMR 6502, F-44322 Nantes, France. chris.ewels@cnrs-imn.fr and Physics Department, Gebze Technical University, Gebze, Turkey.
authors: P
authors: P
authors: Briddon
authors: Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS UMR 6502, F-44322 Nantes, France. chris.ewels@cnrs-imn.fr.
authors: C P
authors: CP
authors: Ewels