期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 2, 页码 635-645出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct500815x
关键词
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资金
- FP7-ENERGY Project [261920]
- CNR-EFOR
- DoE-BES, Chemical Sciences, Geosciences and Biosciences Division [DE-FG02-12ER16286]
The structure and energetics of excitons and individual electron and hole polarons in a model anatase TiO2 nanoparticle (NP) are investigated by means of Density Functional Theory (DFT) and Time Dependent (TD)-DFT calculations. The effect of the HartreeFock exchange (HF-exc) contribution in the description of TiO2 NPs with unpaired electrons is examined by comparing the results from semilocal and hybrid DFT functionals with different HF-exc percentages, including a long-range corrected hybrid functional. The performances of TD-DFT and ground state (SCF) DFT approaches in the description of the photoexcited polaron states in TiO2 NPs are also analyzed. Our results confirm that the HF-exc contribution is essential to properly describe the self-trapping of the charge carriers. They also suggest that long-range corrected functionals are needed to properly describe excited state relaxation in TiO2 NPs. TD-DFT geometry optimization of the lowest excited singlet and triplet states deliver photoluminescence values in close agreement with the experimental data.
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