Computational insights into the singlet–triplet energy gaps, ionization energies, and electron affinities for a diverse set of 812 small fullerenes (C20–C50)

Title
Computational insights into the singlet–triplet energy gaps, ionization energies, and electron affinities for a diverse set of 812 small fullerenes (C20–C50)
Publication Date
2023-04-21
Author(s)
Chan, Bun
Karton, Amir
( author )
OrcID: https://orcid.org/0000-0002-7981-508X
Email: akarton@une.edu.au
UNE Id une-id:akarton
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Royal Society of Chemistry
Place of publication
United Kingdom
DOI
10.1039/D3CP01357J
UNE publication id
une:1959.11/56011
Abstract

In the present study, we have investigated the energy differences between the lowest-energy singlet and triplet states of a large set of small fullerenes with density functional theory (DFT), and the related quantities of ionization energy (IE) and electron affinity (EA). The DFT methods generally show consistent qualitative observations. For the full set of 812 fullerene isomers, ~80–90% have a singlet ground state, with the rest being ground-state triplets" some of them may complement existing singlet-fission materials to improve the efficiency for light harvesting. The triplet–singlet energy difference correlates well with the IE–EA differences, which are indicators for charge-transfer capabilities. We have surveyed larger fullerenes in search of candidates with superior charge-transfer properties, with the results suggesting that optimally shaped medium-sized fullerenes may be the most promising.

Link
Citation
Physical Chemistry Chemical Physics, 25(15), p. 10899-10906
ISSN
1463-9084
1463-9076
Pubmed ID
37014623
Start page
10899
End page
10906

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