Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne.

Abstract:

:Graphyne allotropes of carbon are fascinating materials, and their electronic properties are predicted to rival those of the "wonder material" graphene. One allotrope of graphyne, having rectangular symmetry rather than hexagonal, stands out as particularly attractive, namely 6,6,12-graphyne. It is currently an insurmountable challenge, however, to design and execute a synthesis of this material. Herein, we present synthesis and electronic properties of molecules that serve as model compounds. These oligomers, so-called radiaannulenes, are prepared by iterative acetylenic coupling reactions. Systematic optical and redox studies indicate the effective conjugation length of the radiaannulene oligomers is nearly met by the length of the trimer. The HOMO-LUMO gap suggested by the series of oligomers is still, however, higher than that expected for 6,6,12-graphyne from theory, which predicts two nonequivalent distorted Dirac cones (no band gap). Thus, the radiaannulene oligomers present a suitable length in one dimension of a sheet, but should be expanded in the second dimension to provide a unique representation of 6,6,12-graphyne.

journal_name

Nat Commun

journal_title

Nature communications

authors

Kilde MD,Murray AH,Andersen CL,Storm FE,Schmidt K,Kadziola A,Mikkelsen KV,Hampel F,Hammerich O,Tykwinski RR,Nielsen MB

doi

10.1038/s41467-019-11700-0

subject

Has Abstract

pub_date

2019-08-16 00:00:00

pages

3714

issue

1

issn

2041-1723

pii

10.1038/s41467-019-11700-0

journal_volume

10

pub_type

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