期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 125, 期 19, 页码 4055-4061出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c10766
关键词
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资金
- Northwestern University MRSEC under National Science Foundation [DMR1720139]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
In this study, the electronic structure and optical properties of metal phthalocyanines were accurately calculated using the OT-RSH method, with tunability of molecular orbital energies observed through fluorination. The results provide a new computational benchmark for gas-phase phthalocyanines.
We compute the electronic structure and optical excitation energies of metal-free and transition-metal phthalocyanines (H2Pc and MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functional theory with optimally tuned range-separated hybrid functionals (OT-RSH). We show that the OT-RSH approach provides photoemission spectra in quantitative agreement with experiments as well as optical band gaps within 10% of their experimental values, capturing the interplay of localized d-states and delocalized pi-pi* states for these organometallic compounds. We examine the tunability of MPcs and H2Pc through fluorination, resulting in quasi-rigid shifts of the molecular orbital energies by up to 0.7 eV. Our comprehensive data set provides a new computational benchmark for gas-phase phthalocyanines, significantly improving upon other density-functional-theory-based approaches.
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