Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; Shevlin, Stephen A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

doi:10.1021/ct4010273

Title: Describing excited state relaxation and localization in TiO₂ nanoparticles using TD-DFT

Journal Article · Wed Feb 26 00:00:00 EST 2014 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/ct4010273· OSTI ID:1167290

Berardo, Enrico ^[1]; Hu, Han -Shi ^[2]; van Dam, Hubertus J. J. ^[2]; Shevlin, Stephen A. ^[1]; Woodley, Scott M. ^[1]; Kowalski, Karol ^[2]; Zwijnenburg, Martijn A. ^[1]

Univ. College London, London (United Kingdom)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

We have investigated the description of excited state relaxation in naked and hydrated TiO₂ nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO₂ nanoparticles is predicted to be associated with a large Stokes’ shift.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1167290

Report Number(s):: PNNL-SA-105025; 48197; KP1704020; TRN: US1500467

Journal Information:: Journal of Chemical Theory and Computation, Vol. 10, Issue 3; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 56 works

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Title: Describing excited state relaxation and localization in TiO₂ nanoparticles using TD-DFT