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Chen Y, Jarzembska KN, Trzop E, et al. How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?. Chemistry. 2015;21(32):11538-44doi: 10.1002/chem.201500961.
Chen, Y., Jarzembska, K. N., Trzop, E., Zhang, L., & Coppens, P. (2015). How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?. Chemistry (Weinheim an der Bergstrasse, Germany), 21(32), 11538-44. https://doi.org/10.1002/chem.201500961
Chen, Yang, et al. "How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 21,32 (2015): 11538-44. doi: https://doi.org/10.1002/chem.201500961
Chen Y, Jarzembska KN, Trzop E, Zhang L, Coppens P. How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?. Chemistry. 2015 Aug 03;21(32):11538-44. doi: 10.1002/chem.201500961. Epub 2015 Jul 06. PMID: 26147327.
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Chemistry. 2015 Aug 03;21(32):11538-44. doi: 10.1002/chem.201500961. Epub 2015 Jul 06.

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?.

Chemistry (Weinheim an der Bergstrasse, Germany)

Yang Chen, Katarzyna N Jarzembska, Elżbieta Trzop, Lei Zhang, Philip Coppens

Affiliations

  1. Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, NY 14260-3000 (USA).
  2. Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warszawa (Poland).
  3. Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, NY 14260-3000 (USA). [email protected].

PMID: 26147327 DOI: 10.1002/chem.201500961

Abstract

Homodisperse doped polyoxotitanate nanoclusters with formulae Ti11 (MX)O14 (OiPr)17 (M=Mn, Fe or Co; X=Cl, Br or I, OiPr=isopropoxide) display strongly dopant-dependent properties. Spectroscopic solution and reflectance measurements backed up by density of states and time-dependent DFT calculations based on the determined structures, show the prominent effect of FeX substitution by decreasing the HOMO-LUMO gap of the particles. The effect is attributed to the presence of an occupied Fe β orbital halfway up the bandgap, leading to long-wavelength absorption with electron transfer to the titanium atoms of the cluster. Whereas the light absorption varies significantly with variation of the transition metal dopant, its dependency on the nature of the halogen atom or the change in dipole moment across the series is minor.

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: X-ray diffraction; density functional calculations; doping; polyoxotitanates; structure-activity relationships

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