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

Chan, Bun; Karton, Amir

doi:10.1039/D3CP01357J

Author(s)

Chan, Bun

Karton, Amir

Publication Date

2023-04-21

Abstract

<p>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.</p>

Citation

Physical Chemistry Chemical Physics, 25(15), p. 10899-10906

ISSN

1463-9084

1463-9076

Pubmed ID

37014623

Link

https://hdl.handle.net/1959.11/56011

Language

en

Publisher

Royal Society of Chemistry

Title

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

Type of document

Journal Article

Entity Type

Publication

Author(s)	Chan, Bun Karton, Amir
Publication Date	2023-04-21
Abstract	<p>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.</p>
Citation	Physical Chemistry Chemical Physics, 25(15), p. 10899-10906
ISSN	1463-9084 1463-9076
Pubmed ID	37014623
Link	https://hdl.handle.net/1959.11/56011
Language	en
Publisher	Royal Society of Chemistry
Title	Computational insights into the singlet–triplet energy gaps, ionization energies, and electron affinities for a diverse set of 812 small fullerenes (C20–C50)
Type of document	Journal Article
Entity Type	Publication

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

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