Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60

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 Cyclotetrah...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-08, Vol.18 (33), p.23257-23263
Main Authors: Rio, J, Erbahar, D, Rayson, M, Briddon, P, Ewels, C P
Format: Article
Language:English
Subjects:
Benzenoids
Buckminsterfullerene
Electronics
Fluorine
Fullerenes
Graphene
Halogens
Nanostructure
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp03376h