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Rio, J., Erbahar, D., Rayson, M., Briddon, P. & Ewels, C. P. (2016) Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C-60. Phys. Chem. Chem. Phys. 18 23257–23263. 
Added by: Richard Baschera (2016-10-06 14:25:36)   Last edited by: Richard Baschera (2016-10-07 09:11:01)
Type de référence: Article
DOI: 10.1039/c6cp03376h
Numéro d'identification (ISBN etc.): 1463-9076
Clé BibTeX: Rio2016
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Mots-clés: c-70, carbon nanotubes, conjugated polymers, electron-transfer, exploration, Fullerenes, host-guest interactions, nanohoops, raman-spectroscopy, selective synthesis
Créateurs: Briddon, Erbahar, Ewels, Rayson, Rio
Collection: Phys. Chem. Chem. Phys.
Consultations : 11/557
Indice de consultation : 3%
Indice de popularité : 0.75%
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.
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