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

Abstract

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 inmore » naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes’ shift.« less

Authors:
 [1];  [2];  [2];  [1];  [1];  [2];  [1]
  1. Univ. College London, London (United Kingdom)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1167290
Report Number(s):
PNNL-SA-105025
Journal ID: ISSN 1549-9618; 48197; KP1704020; TRN: US1500467
Grant/Contract Number:  
AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 10; Journal Issue: 3; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; TD-DFT; nanoparticles; localization; Time-Dependent Density Functional Theory; Environmental Molecular Sciences Laboratory

Citation Formats

Berardo, Enrico, Hu, Han -Shi, van Dam, Hubertus J. J., Shevlin, Stephen A., Woodley, Scott M., Kowalski, Karol, and Zwijnenburg, Martijn A. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT. United States: N. p., 2014. Web. doi:10.1021/ct4010273.
Berardo, Enrico, Hu, Han -Shi, van Dam, Hubertus J. J., Shevlin, Stephen A., Woodley, Scott M., Kowalski, Karol, & Zwijnenburg, Martijn A. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT. United States. https://doi.org/10.1021/ct4010273
Berardo, Enrico, Hu, Han -Shi, van Dam, Hubertus J. J., Shevlin, Stephen A., Woodley, Scott M., Kowalski, Karol, and Zwijnenburg, Martijn A. Wed . "Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT". United States. https://doi.org/10.1021/ct4010273. https://www.osti.gov/servlets/purl/1167290.
@article{osti_1167290,
title = {Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT},
author = {Berardo, Enrico and Hu, Han -Shi and van Dam, Hubertus J. J. and Shevlin, Stephen A. and Woodley, Scott M. and Kowalski, Karol and Zwijnenburg, Martijn A.},
abstractNote = {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.},
doi = {10.1021/ct4010273},
journal = {Journal of Chemical Theory and Computation},
number = 3,
volume = 10,
place = {United States},
year = {Wed Feb 26 00:00:00 EST 2014},
month = {Wed Feb 26 00:00:00 EST 2014}
}

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