DFT studies of interaction between O2 and Au clusters.: The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation

Density functional and ab initio molecular orbital (MO) calculations have been carried out for the AuO, AuO2, AuO2-, and the Au13O2 clusters. The results show that the surface atoms of the icosahedral Au-13 cluster are negatively charged and the anionic Au atoms in the cluster have a stronger interaction with O-2 than a neutral Au atom. These findings suggest that the negatively charged surface An atoms on the surface of the Au clusters are the active sites for oxygenation on the supported and unsupported An catalysts. (C) 2001 Elsevier Science B.V. All rights reserved.