Structure and energetics of two- and three-dimensional neutral, cationic, and anionic gold clusters Au5⩽n⩽9Z (Z=0,±1)

Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au(5< or = n < or =9)Z (Z=0,+/-1) and on the neutral potential energy surface of Au(9). These structures provide insights on the two to three dimensional (2D-->3D) transition in small neutral and charged gold clusters. It is demonstrated that the size threshold for the 2D-3D coexistence is lower for cationic than neutral gold clusters: the 2D-3D coexistence develops for Au(5) (+) and Au(7) (+) on the cationic potential energy surfaces while only for Au(9) on the neutral. Two metastable long-lived dianions of gold clusters are also reported.