PNNL

Abstract

The discovery of catalytic effects in gold nanoparticles1 has accelerated efforts on the characterization and understanding of the structures and properties of bare gold clusters.2,3 Doped gold clusters have received increasing attention because of their potential tunable catalytic properties vs. dopant. The first highly stable doped gold cluster was a closed-shell icosahedral W@Au12, predicted using density-functional theory (DFT) by Pyykkö and Runeberg4 and confirmed using photoelectron spectroscopy (PES) by Li et al5. Subsequent PES studies showed that V-, Nb-, and Ta-doped Au12 clusters also possess the Ih symmetry.6 Mass spectra of a number of Au-alloy clusters have been observed by Lievens and co-workers.