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Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C-60

Lookup NU author(s): Dr Mark Rayson, Professor Patrick Briddon

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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 fluoroparaphenyl polymers, and functionalised armchair edges in graphene nanoribbons. Notably we consider both structural and electronic evolution. Finally we examine C-60@[10]CPP, i.e. C-60 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.

Publication metadata

Author(s): Rio J, Erbahar D, Rayson M, Briddon P, Ewels CP

Publication type: Article

Publication status: Published

Journal: Physical Chemistry Chemical Physics

Year: 2016

Volume: 18

Issue: 33

Pages: 23257-23263

Print publication date: 07/09/2016

Online publication date: 22/07/2016

Acceptance date: 22/07/2016

ISSN (print): 1463-9076

ISSN (electronic): 1463-9084

Publisher: Royal Society of Chemistry

URL: http://dx.doi.org/10.1039/c6cp03376h

DOI: 10.1039/c6cp03376h

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