Volume 6 Supplement 1

9th German Conference on Chemoinformatics

Open Access

Towards understanding the chemical environment effect on gold-containing clusters

Journal of Cheminformatics20146(Suppl 1):P42

https://doi.org/10.1186/1758-2946-6-S1-P42

Published: 11 March 2014

Gold clusters and nanoparticles have attracted continuous attention due to interesting and important electronic, catalytic and optical properties [1, 2]. As the chemical environment strongly affects the catalytic properties, an understanding of this is essential to be able to control these properties. In order to study the influence of the ligand shell on the catalytic properties we have studied various gold clusters in interaction with different ligands by performing DFT-D3, SCS-MP2 and CCSD(T) calculations [3, 4]. The effect of the ligands to the geometric and electronic structure of the gold clusters is analysed in a systematic way [5, 6]. Furthermore as bimetallic gold-palladium catalysts have been found to have improved catalytic properties in various reactions in comparison to the monometallic clusters, the influence of the ligand shell is investigated for small systems.

Authors’ Affiliations

(1)
Callaghan Innovation Research Limited
(2)
MacDiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington

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Copyright

© Mollenhauer and Gaston; licensee Chemistry Central Ltd. 2014

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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