Article
Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?
Journal of the American Chemical Society
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2005
DOI
10.1021/ja040197l
Abstract
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.
Copyright Owner
American Chemical Society
Copyright Date
2005
Language
en
File Format
application/pdf
Citation Information
Ryan M. Olson, Sergey Aleksandrovich Varganov, Mark S. Gordon, Horia Metiu, et al.. "Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?" Journal of the American Chemical Society Vol. 127 Iss. 3 (2005) p. 1049 - 1052 Available at: http://works.bepress.com/mark_gordon/289/
Reprinted (adapted) with permission from Journal of the American Chemical Society 127 (2005): 1049, doi:10.1021/ja040197l. Copyright 2005 American Chemical Society.