CO chemisorption on the surfaces of the golden cages

Authors

Wei Huang, Washington State University, Richland
Satya S. Bulusu, University of Nebraska-LincolnFollow
Rhitankar Pal, University of Nebraska-Lincoln
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
Lai-Sheng Wang, University of Nebraska-Lincoln

Date of this Version

2009

Comments

Published in J. Chem. Phys. 131, 234305 (2009). Copyright © 2009 American Institute of Physics. Used by permission.

Abstract

We report a joint experimental and theoretical study of CO chemisorption on the golden cages. We find that the Au_{17 ⁻} cage is highly robust and retains its cage structure in Au_{17 ⁻} (CO)⁻. On the other hand, the Au_{16 ⁻} cage is transformed to a structure similar to Au_{17 ⁻} upon the adsorption of CO. Au_{18 ⁻} is known to consist of two nearly degenerate structures, i.e., a cage and a pyramidal isomer, which coexist in the cluster beam. However, upon CO chemisorption only the cage isomer is observed while the pyramidal isomer no longer exists due to its less favorable interaction with CO, compared to the cage isomer. We find that inclusion of the spin-orbit effects is critical in yielding simulated spectra in quantitative agreement with the experimental data and providing unequivocal structural information and molecular insights into the chemical interactions between CO and the golden cages.