Jump to main content
Jump to site search

Issue 12, 2010
Previous Article Next Article

Adsorption-induced structural changes of gold cations from two- to three-dimensions

Author affiliations

Abstract

Understanding the geometry structures of gold clusters, especially with adsorbates, is essential for designing highly active gold nanocatalysts. Here, we report a detailed theoretical study of the geometry structures of bare and CO-saturated Aun+ (n = 4–6) clusters. It is found that the chemisorption of CO molecules leads to significant geometry changes of the gold clusters from two- to three-dimensions (3D), even for clusters as small as Au4+. These gold cationic clusters exhibit characteristic coordination binding sites that have distinct electronic structures. We also find that commonly used density functional theory (DFT) methods have difficulty in accurately predicting energies of some isomers of Aun+ clusters or Aun(CO)n+ complexes, with the calculated relative energies strongly depending on the exchange–correlation functionals used. Caution must be exercised when using DFT methods as a blackbox for predicting the structures and energies of gold clusters.

Graphical abstract: Adsorption-induced structural changes of gold cations from two- to three-dimensions

Back to tab navigation

Article information


Submitted
13 Oct 2009
Accepted
04 Jan 2010
First published
04 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 3038-3043
Article type
Paper

Adsorption-induced structural changes of gold cations from two- to three-dimensions

X. Yang, Y. Wang, Y. Zhao, A. Wang, T. Zhang and J. Li, Phys. Chem. Chem. Phys., 2010, 12, 3038
DOI: 10.1039/B921367H

Social activity

Search articles by author

Spotlight

Advertisements