- 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.
- 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.
- 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.
- 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.
- 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.
- 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.