Structures of undecagold clusters: Ligand effect

The most stable structure of undecagold, or Au11, clusters was predicted from our DFT calculations to be planar [L. Xiao, L. Wang, Chem. Phys. Lett. 392 (2004) 452; L. Xiao, B. Tollberg, X. Hu, L. Wang, J. Chem. Phys. 124 (2005) 114309.]. The structures of ligand protected undecagold clusters were shown to be three-dimensional experimentally. In this work, we used DFT calculations to study the ligand effect on the structures of Au11 clusters. Our results show that the most stable structure of Au11 is in fact three-dimensional when SCH3 ligands are attached. This indicates that the structures of small gold clusters are altered substantially in the presence of ligands.