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Wilfrid Laurier University Leaf
October 31, 2014

Canadian Excellence

Metal Nanostructures and Semiconductor Nanocrystals



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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, andCherif Matta, Mount Saint Vincent University.
  2. The relative stability of gold nanostructures at finite temperature may be very different from that at zeroKelvin. 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 isexamining the properties of helicalgold nanorodswith 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 examinedcomplexes 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 toform HAunSH. In AunSH2the S atom is bonded to a singleAu 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 thereaction of silane (SiH4)with small cationic gold clusters. This is a collaboration with Ko-Ichi Sugawara and Jun Miyawaki,AIST, Japan who havestudied 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 beenestablished that carbenes can exhibit greater functonality than thiols.
    5. We examined the many-bodydecomposition for smallgold clusters. This was a collaboration with Peter Schwerdtfeger, Center for Theoretical Chemistry and Physics, New Zealand. We found that, although the PM6 semiempiricalapproach and the Glue potentialgave qualitatively correctrepresentations of the many-body contributionsfor 1D and 2D geometries,these methods werequalitatively incorrectfor 3D geometries and a fully quantummethod must be employed.
    6. Postdoctoral fellow Guangping Li examinedthe thermodynamics of the reaction of hydrogen sulphidewith smallneutral 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.