Computational insights into the singlet-triplet energy gaps, ionization energies, and electron affinities for a diverse set of 812 small fullerenes (C20-C50).
Phys Chem Chem Phys
; 25(15): 10899-10906, 2023 Apr 12.
Article
em En
| MEDLINE
| ID: mdl-37014623
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, â¼80-90% 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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Qualitative_research
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Japão