Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals.

Autor: Chakravarty C; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States., Aksu H; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States., Maiti B; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States., Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States.
Jazyk: angličtina
Zdroj: The journal of physical chemistry. A [J Phys Chem A] 2021 Sep 09; Vol. 125 (35), pp. 7625-7632. Date of Electronic Publication: 2021 Aug 27.
DOI: 10.1021/acs.jpca.1c04908
Abstrakt: We study computationally the electronic spectra of C 60 thin films using the recently developed density functional theory (DFT) framework combining a screened range separated hybrid (SRSH) functional with a polarizable continuum model (PCM). The SRSH-PCM approach achieves excellent correspondence between the frontier orbital's energy levels and the ionization potential and electron affinity of the molecular system at the condensed phase and consequently leads to high quality electronic excitation energies when used in time-dependent DFT calculations. Our calculated excited states reproduce the experimentally main reported spectral peaks at the 3.6-4.6 eV energy range and when addressing excitonic effects also reproduce the red-shifted spectral feature. Notably, we analyze the low-lying peak at 2.7 eV and associate it to an excitonic state.
Databáze: MEDLINE
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