Dr Doreen Mollenhauer, Industrial Research Limited
Dr Nadia Grillet, University of Canterbury
Dr Doreen Mollenhauer
Industrial Research Limited
Towards the understanding of the chemical environment effect on small gold-containing clusters
Gold clusters and nanoparticles have attracted continuing attention due to interesting and important electronic, catalytic and optical properties [1,2]. The understanding of the effect of the chemical environment on these properties is essential for a complete and realistic picture. In order to demonstrate the influence of the ligand shell on the electronic properties, we will present various gold clusters surrounded by phosphine ligands. To describe the system accurately, we have performed benchmark calculations including coupled cluster, MP2 and DFT approaches, as well as considering medium and long range dispersion effects via a dispersion correction. The need for such studies has been shown for example in investigations of gold systems with carbon monoxide  or pyridine . 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 on the mixed clusters was also analyzed.
 M.-C. Daniel, D. Astruc, Chem. Rev., 104, 293 (2004).
 M. Turner, V. B. Golovko, O. P. H. Vaughan, P. Abdulkin, A. Berenguer-Murcia, M. S. Tikhov, B. F. G. Johnson, R. M. Lambert, Nature, 454, 981 (2008).
 P. Schwerdtfeger, M. Lein, R. P. Krawczyk, C. R. Jacob, J. Chem. Phys., 128, 124302 (2008).
 D. Mollenhauer, J. Floß, H.-U. Reissig, E. Voloshina, and B. Paulus, J. Comput. Chem. 32, 1839 (2011).
Dr Nadia Grillet
University of Canterbury
Silver-copper nanoclusters: Structure and time evolution
There is currently a great deal of interest in bimetallic nanoclusters because of both fundamental scientific questions and their possible technological applications. Ag-Cu clusters are of particular interest for the production of nanoscale chips. In our case, the clusters are prepared by inert gas aggregation in an ultra high vacuum compatible magnetron sputtering system (1). The structures have been observed by bright field high resolution Transmission Electron Microscopy (TEM) and high-angle annular dark field (HAADF) scanning TEM (2) as a function of the alloy composition, the coverage of the sample and the size of the clusters. Fresh Ag-Cu clusters have shown a very complex structure but over time a progressive rearrangement occurs, finally yielding well-ordered structures.
 R. Reichelet al., Journal of Nanoparticle Research 8, 405 (2006).
 Z. Y. Liet al., Nature 451, 46 (2007).
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