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Volume 6 Supplement 1

9th German Conference on Chemoinformatics

Towards understanding the chemical environment effect on gold-containing clusters

Journal of Cheminformatics volume 6, Article number: P42 (2014) Cite this article

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.

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Authors and Affiliations

  1. Callaghan Innovation Research Limited, 69 Gracefield Road, 5010, Wellington, New Zealand

    Doreen Mollenhauer

  2. MacDiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, P. O. 600, 6140, Wellington, New Zealand

    Doreen Mollenhauer & Nicola Gaston

Authors
  1. Doreen Mollenhauer
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  2. Nicola Gaston
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Correspondence to Doreen Mollenhauer.

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Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0), which permits use, duplication, adaptation, distribution, and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

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Mollenhauer, D., Gaston, N. Towards understanding the chemical environment effect on gold-containing clusters. J Cheminform 6 (Suppl 1), P42 (2014). https://doi.org/10.1186/1758-2946-6-S1-P42

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

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Journal of Cheminformatics

ISSN: 1758-2946

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