Ligand and Solvation Effects on the Electronic Properties of Au55 Clusters: A Density Functional Theory Study

The electronic properties of the neutral, positively and negatively charged bare Au-55, passivated Au-55(PH3)(12), Au-55(PH3)(12)Cl-6, and solvated Au-55(PH3)(12)Cl-6 54 H2O clusters are studied using density functional theory. The presence of Cl atoms in the ligand shell favors a nonmetallic behavior while a more metallic behavior is induced by explicit solvation of Au-55(PH3)(12)Cl-6 with water molecules. The trends observed in the electronic properties upon ligation and solvation are in agreement with experimental studies,