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Issue 20, 2011
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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

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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.

Graphical abstract: 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

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Article information


Submitted
03 Feb 2011
Accepted
09 Mar 2011
First published
07 Apr 2011

Phys. Chem. Chem. Phys., 2011,13, 9311-9317
Article type
Paper

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

M. A. Zwijnenburg, F. Illas and S. T. Bromley, Phys. Chem. Chem. Phys., 2011, 13, 9311
DOI: 10.1039/C1CP20298G

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