Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2005

Journal or Book Title

Journal of the American Chemical Society

Volume

127

Issue

3

First Page

1049

Last Page

1052

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.

Comments

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

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS