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Wilfrid Laurier University Leaf
July 29, 2014
Canadian Excellence

Metal Nanostructures and Semiconductor Nanocrystals


Current work

  1. The four-atom gold dianion exhibits special stability which  has been attributed to aromaticity. We are examining the nature of the bonding in Au42- using the quantum theory of atoms in molecules. This is a collaboration with SeyedAbdolreza Sadjadi, University of Hong Kong, and Cherif Matta, Mount Saint Vincent University.
  2. The relative stability of gold nanostructures at finite temperature may be very different from that at  zero  Kelvin. We are examining the finite-temperature stability of nanostructures with 20 to 40 gold atoms using ab initio molecular dynamics. This is a collaboration with Luca Ghiringhelli, Fritz Haber Institute, Berlin.
  3. Post-doctoral fellow Xiao-Jing Liu is examining the properties of helical gold nanorods with adsorbed molecules with a focus on bond activation for the adsorbed molecule. She will also calculate the vibrational circular dichroism spectra of these species. 
  4. Undergraduate student Harold Hodgins is examining the photonics of helical gold nanorods using time-dependent density functional theory. He will also calculate the circular dichroism spectra of these species. This is a collaboration with Stephen Gray, Argonne National Laboratory, US. 

Recent work

  1. Postdoctoral fellow Xiao-Jing Liu examined complexes of small anionic gold clusters and pyridine. We have shown that Aun- can activate the C-H bond in C5H5N and that [Aun-CH4N]- is produced via a stepwise mechanism.
  2. MSc student Silvija Smith examined H atom transfer for AunSH2 complexes to form HAunSH. In AunSH2the S atom is bonded to a single Au atom and the structural integrity of the gold cluster remains intact. In HAunSH the S atom is bridge bonded to two Au atoms and is incorporated into the gold cluster. 
  3. Fourth-year thesis student Jon Ruffolo examined the thermodynamics of the reaction of silane (SiH4) with small cationic gold clusters. This is a collaboration with Ko-Ichi Sugawara and Jun Miyawaki,AIST, Japan who have studied this reaction experimentally.  
  4. Fourth-year thesis student Marco Michetti examined complexes of small neutral gold clusters and  carbenes such as methylene (CH2). It has been established that carbenes can exhibit greater functonality than thiols.
  5. We examined the many-body decomposition for small gold clusters. This was a collaboration with Peter Schwerdtfeger, Center for Theoretical Chemistry and Physics, New Zealand. We found that, although the PM6 semiempirical approach and the Glue potential gave qualitatively correct representations of the many-body contributions for 1D and 2D geometries, these methods were qualitatively incorrect for 3D geometries and a fully quantum method must be employed.
  6. Postdoctoral fellow Guangping Li examined the thermodynamics of the reaction of hydrogen sulphide with small neutral gold clusters. We had previously done corresponding calculations for small cationic gold clusters. Ko-ichi Sugawara and Jun Miyawaki, AIST, Japan have studied this reaction experimentally.