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Title: Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations

Abstract

We study the vertical and adiabatic ionization potentials and electron affinities of bare and hydroxylated TiO2 nanoclusters, as well as their fundamental gap and exciton binding energy values, to understand how the clusters’ electronic properties change as a function of size and hydroxylation. In addition, we have employed a range of many-body methods; including G0W0, qsGW, EA/IP-EOM-CCSD, and DFT (B3LYP, PBE), to compare the performance and predictions of the different classes of methods. We demonstrate that, for bare clusters, all many-body methods predict the same trend with cluster size. The highest occupied and lowest unoccupied DFT orbitals follow the same trends as the electron affinity and ionization potentials predicted by the many-body methods, but are generally far too shallow and deep respectively in absolute terms. In contrast, the ΔDFT method is found to yield values in the correct energy window. However, its predictions depend upon the functional used and do not necessarily follow trends based on the many-body methods. Adiabatic potentials are predicted to be similar to their vertical counterparts and holes found to be trapped more strongly than excess electrons. The effect of hydroxylation on the clusters is to open up both the optical and fundamental gap. Finally, amore » simple microscopic explanation for the observed trends with cluster size and upon hydroxylation is proposed in terms of the onsite electrostatic potential.« less

Authors:
 [1];  [2];  [3];  [3];  [4]; ORCiD logo [5]; ORCiD logo [6]
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  1. Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ, United Kingdom, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
  2. Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76344 Karlsruhe, Germany
  3. Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, United States
  4. Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, 1348 Louvain-la-Neuve, Belgium
  5. William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P. O. Box 999, Richland, Washington 99352, United States
  6. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1371788
Alternate Identifier(s):
OSTI ID: 1390409; OSTI ID: 1508246; OSTI ID: 1508249
Report Number(s):
PNNL-SA-125647
Journal ID: ISSN 1549-9618
Grant/Contract Number:  
AC06-76RL01830; SC0012432; AC05-76RL01830
Resource Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electronic structure theory

Citation Formats

Berardo, Enrico, Kaplan, Ferdinand, Bhaskaran-Nair, Kiran, Shelton, William A., van Setten, Michiel J., Kowalski, Karol, and Zwijnenburg, Martijn A. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. United States: N. p., 2017. Web. doi:10.1021/acs.jctc.7b00538.
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Berardo, Enrico, Kaplan, Ferdinand, Bhaskaran-Nair, Kiran, Shelton, William A., van Setten, Michiel J., Kowalski, Karol, & Zwijnenburg, Martijn A. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. United States. https://doi.org/10.1021/acs.jctc.7b00538
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Berardo, Enrico, Kaplan, Ferdinand, Bhaskaran-Nair, Kiran, Shelton, William A., van Setten, Michiel J., Kowalski, Karol, and Zwijnenburg, Martijn A. Mon . "Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations". United States. https://doi.org/10.1021/acs.jctc.7b00538.
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@article{osti_1371788,
title = {Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations},
author = {Berardo, Enrico and Kaplan, Ferdinand and Bhaskaran-Nair, Kiran and Shelton, William A. and van Setten, Michiel J. and Kowalski, Karol and Zwijnenburg, Martijn A.},
abstractNote = {We study the vertical and adiabatic ionization potentials and electron affinities of bare and hydroxylated TiO2 nanoclusters, as well as their fundamental gap and exciton binding energy values, to understand how the clusters’ electronic properties change as a function of size and hydroxylation. In addition, we have employed a range of many-body methods; including G0W0, qsGW, EA/IP-EOM-CCSD, and DFT (B3LYP, PBE), to compare the performance and predictions of the different classes of methods. We demonstrate that, for bare clusters, all many-body methods predict the same trend with cluster size. The highest occupied and lowest unoccupied DFT orbitals follow the same trends as the electron affinity and ionization potentials predicted by the many-body methods, but are generally far too shallow and deep respectively in absolute terms. In contrast, the ΔDFT method is found to yield values in the correct energy window. However, its predictions depend upon the functional used and do not necessarily follow trends based on the many-body methods. Adiabatic potentials are predicted to be similar to their vertical counterparts and holes found to be trapped more strongly than excess electrons. The effect of hydroxylation on the clusters is to open up both the optical and fundamental gap. Finally, a simple microscopic explanation for the observed trends with cluster size and upon hydroxylation is proposed in terms of the onsite electrostatic potential.},
doi = {10.1021/acs.jctc.7b00538},
journal = {Journal of Chemical Theory and Computation},
number = ,
volume = ,
place = {United States},
year = {Mon Jun 19 00:00:00 EDT 2017},
month = {Mon Jun 19 00:00:00 EDT 2017}
}
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Understanding TiO 2 Photocatalysis: Mechanisms and Materials
journal, May 2014

  • Schneider, Jenny; Matsuoka, Masaya; Takeuchi, Masato
  • Chemical Reviews, Vol. 114, Issue 19
  • DOI: 10.1021/cr5001892

Stability and Electronic Properties of TiO 2 Nanostructures With and Without B and N Doping
journal, June 2009

  • Mowbray, D. J.; Martinez, J. I.; García Lastra, J. M.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 28
  • DOI: 10.1021/jp904672p

Computational design of nanoclusters by property-based genetic algorithms: Tuning the electronic properties of ( TiO 2 ) n clusters
journal, June 2015

  • Bhattacharya, Saswata; Sonin, Benjamin H.; Jumonville, Christopher J.
  • Physical Review B, Vol. 91, Issue 24
  • DOI: 10.1103/PhysRevB.91.241115

Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters
journal, April 1998

The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states
journal, May 1993

First-principles real-space study of electronic and optical excitations in rutile TiO 2 nanocrystals
journal, October 2014

Coupled cluster Green's function method: Working equations and applications
journal, October 1993

  • Nooijen, Marcel; Snijders, Jaap G.
  • International Journal of Quantum Chemistry, Vol. 48, Issue 1
  • DOI: 10.1002/qua.560480103

Solar Energy Conversion by Dye-Sensitized Photovoltaic Cells
journal, October 2005

Direct splitting of pure water into hydrogen and oxygen using rutile titania powder as a photocatalyst
journal, January 2013

Visible Light Absorption of N-Doped TiO 2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations
journal, October 2011

  • Govind, N.; Lopata, K.; Rousseau, R.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
  • DOI: 10.1021/jz201118r
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