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Issue 18, 2014
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The role of water co-adsorption on the modification of ZnO nanowires using acetic acid

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Abstract

Density functional theory (DFT) and Car–Parinello molecular dynamic simulations were employed to investigate the interaction of acetic acid with non-polar facets of ultra-thin ZnO nanowires. We consider both a dry and a water environment as well as different molecule coverages for the hydrated system. Our calculations reveal that the fully-covered nanowire is energetically favored in the aqueous environment at room temperature. We also identified a minor influence of liquid water on the denticity of the ligands for the fully modified system. However, a monodentate adsorption is expected for a half-covered nanowire due to strong ligand–water interactions.

Graphical abstract: The role of water co-adsorption on the modification of ZnO nanowires using acetic acid

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Article information


Submitted
14 Feb 2014
Accepted
07 Mar 2014
First published
07 Mar 2014

This article is Open Access

Phys. Chem. Chem. Phys., 2014,16, 8509-8514
Article type
Paper
Author version available

The role of water co-adsorption on the modification of ZnO nanowires using acetic acid

A. Domínguez, S. grosse Holthaus, S. Köppen, T. Frauenheim and A. L. da Rosa, Phys. Chem. Chem. Phys., 2014, 16, 8509 DOI: 10.1039/C4CP00667D

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