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

Supplemental Files
Date
2005-01-01
Authors
Olson, Ryan
Varganov, Sergey
Gordon, Mark
Metiu, Horia
Chrétien, Steeve
Piecuch, Piotr
Kowalski, Karol
Kucharski, Stanislaw
Musial, Monika
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Chemistry
Organizational Unit
Journal Issue
Series
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.

Description

Reprinted (adapted) with permission from Journal of the American Chemical Society 127 (2005): 1049, doi:10.1021/ja040197l. Copyright 2005 American Chemical Society.

Keywords
Citation
DOI
Collections