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  • Open Access

Towards understanding the chemical environment effect on gold-containing clusters

Journal of Cheminformatics20146 (Suppl 1) :P42

  • Published:


  • Gold
  • Optical Property
  • Chemical Environment
  • Environment Effect
  • Catalytic Property

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

Callaghan Innovation Research Limited, 69 Gracefield Road, 5010 Wellington, New Zealand
MacDiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, P. O. 600, 6140 Wellington, New Zealand


  1. Daniel M-C, Astruc D: Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology. Chem Rev. 2004, 104: 293-10.1021/cr030698+.View ArticleGoogle Scholar
  2. Turner M, Golovko VB, Vaughan OPH, Abdulkin P, Berenguer-Murcia A, Tikhov MS, Johnson BFG, Lambert RM: Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters. Nature. 2008, 454: 981-10.1038/nature07194.View ArticleGoogle Scholar
  3. Mollenhauer D, Floss J, Voloshina E, Reissig H-U, Paulus B: Accurate Quantum-chemical Description of Gold Pyridine and Derivatives Complexes. J Comput Chem. 2011, 32: 1839-10.1002/jcc.21765.View ArticleGoogle Scholar
  4. Mollenhauer D, Gaston N: A balanced procedure for the treatment of cluster ligand interactions on gold phosphine systems in catalysis. J Chem Theory and Comp. submittedGoogle Scholar
  5. Mollenhauer D, Gaston N, Voloshina E, Paulus B: Interaction of Pyridine Derivatives with a Gold (111) Surface as a Model for the Adsorption to Large Nanoparticles. J Phys Chem C. 2013, 117 (9): 4470-10.1021/jp309625h.View ArticleGoogle Scholar
  6. Mollenhauer D, Gaston N: Theoretical evaluation of the chemical stability for small gold phosphine clusters. manuscript in preparationGoogle Scholar


© Mollenhauer and Gaston; licensee Chemistry Central Ltd. 2014

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