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Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2021-08-27 , DOI: 10.1021/acs.jpca.1c04908
Chandrima Chakravarty 1 , Huseyin Aksu 1 , Buddhadev Maiti 1 , Barry D Dunietz 1
Affiliation  

We study computationally the electronic spectra of C60 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.

中文翻译:

使用屏蔽范围分离混合泛函的 C60 薄膜的电子光谱

我们使用最近开发的密度泛函理论 (DFT) 框架结合筛选范围分离混合 (SRSH) 功能与可极化连续模型 (PCM) 来计算 C 60薄膜的电子光谱。SRSH-PCM 方法实现了前沿轨道能级与分子系统在凝聚相的电离势和电子亲和力之间的良好对应因此,当用于与时间相关的 DFT 计算时,会产生高质量的电子激发能量。我们计算出的激发态在 3.6-4.6 eV 能量范围内重现了实验上主要报告的光谱峰,并且在解决激子效应时也重现了红移光谱特征。值得注意的是,我们分析了 2.7 eV 处的低峰,并将其与激子态相关联。
更新日期:2021-09-09
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