Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?
Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au6 and Au8 clusters. All methods predict that the lowest energy isomer of Au6 is planar. For Au8, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CCSD(T) predict the lowest Au8 isomers to be nonplanar.
Reprinted (adapted) with permission from Journal of the American Chemical Society 127 (2005): 1049, doi:10.1021/ja040197l. Copyright 2005 American Chemical Society.