Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?

• Published in: Journal of the American Chemical Society Vol. 127; no. 3; pp. 1049 - 1052
• Main Authors: Olson, Ryan M, Varganov, Sergey, Gordon, Mark S, Metiu, Horia, Chretien, Steeve, Piecuch, Piotr, Kowalski, Karol, Kucharski, Stanislaw A, Musial, Monika
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 26-01-2005
• Subjects: Atomic and molecular clusters; Atomic and molecular physics; Exact sciences and technology; Physics; Spectroscopy and geometrical structure of clusters; Studies of special atoms, molecules and their ions; clusters; Geometrical structure; Gold; Long range interaction; Transition elements; Pseudopotential methods; Perturbation techniques; Theoretical study; Density functional method; Molecular interaction; Ab initio calculations; Metal clusters; Coupled cluster method
• ISSN: 0002-7863; 1520-5126
• DOI: 10.1021/ja040197l

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.