Theoretical Investigation on the Structure and Electronic Properties of Hydrogen- and Alkali-Metal-Doped Gold Clusters and Their Interaction with CO: Enhanced Reactivity of Hydrogen-Doped Gold Clusters

Abstract

The electronic structure and properties of pristine gold clusters Aun as well as the alkali-metal- and hydrogen-atom-doped clusters Aun−1X, where n = 2−8 and X = Li, Na, and H, have been investigat...