Electronic Spectra of C60Films Using Screened Range Separated Hybrid Functionals
Yükleniyor...
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Chemical Society
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We study computationally the electronic spectra of C60thin 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 systemat the condensed phaseand 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.
Açıklama
Anahtar Kelimeler
Binding energy, Chemical calculations, Energy Oligomers, Thin films
Kaynak
Journal of Physical Chemistry A
WoS Q Değeri
Q2
Scopus Q Değeri
Cilt
125
Sayı
35
Künye
Chakravarty, C., Aksu, H., Maiti, B., & Dunietz, B. D. (2021). Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry A, 125(35), 7625–7632. https://doi.org/10.1021/acs.jpca.1c04908
