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Publication Detail
The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Illas F, Bromley ST
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2011
  • Pagination:
    9311, 9317
  • Journal:
    PHYS CHEM CHEM PHYS
  • Volume:
    13
  • Issue:
    20
  • Print ISSN:
    1463-9076
  • Language:
    EN
  • Keywords:
    QUANTUM DOTS, HETEROGENEOUS PHOTOCATALYSIS, ZINC, NANOPARTICLES, NANOCRYSTALS, LUMINESCENCE, NANOSTRUCTURES, ABSORPTION, ADSORPTION, PARTICLES
  • Addresses:
    Zwijnenburg, MA
    Univ Barcelona
    Dept Quim Fis
    E-08028
    Barcelona
    Spain

    Univ Barcelona
    Inst Quim Teor & Computac IQTCUB
    E-08028
    Barcelona
    Spain

    UCL
    Dept Chem
    London
    WC1H 0AJ
    England

    ICREA
    Barcelona
    08010
    Spain
Abstract
In this paper we explore the effect of water on the excited state properties of ZnS nanostructures by means of time-dependent density functional theory (TD-DFT) calculations. Using these TD-DFT calculations we show that the effect of water on the optical absorption spectra is primarily a small blue-shift and that a secondary effect is that spectroscopic features that correspond to dark excitations for the anhydrous nanostructures gain intensity and new absorption peaks are predicted to appear. The effect of adsorbed water on the localisation of excited states is to produce small shifts in the values of the excited stabilisation energies but, more importantly, it results in the formation of extra minima when compared with the case for anhydrous ZnS. Finally, the effect of water on photoluminescence (PL) energies is predicted to be small but the appearance of extra minima induced by the presence of adsorbed water is expected to lead to a splitting/broadening of the PL signal.
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