- 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.
- 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.
- 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.
- 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.
- MSc student Silvija Smith is examining H atom transfer for AunSH2 complexes to form HAunSH. In AunSH2 the 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.
- Fourth-year thesis student Jon Ruffolo is examining 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.
- Fourth-year thesis student Marco Michetti is examining complexes of small neutral gold clusters and carbenes such as methylene (CH2). It has been established that carbenes can exhibit greater functonality than thiols.