Structure and energetics of two- and three-dimensional neutral, cationic, and anionic gold clusters AuZ5≤n≤ (Z=0, ±1) -: art. no. 044304

Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au-5less than or equal tonless than or equal to8(Z)(Z=0, +/-1) and on the neutral potential energy surface of Au-9. These structures provide insights on the two to three dimensional (2Ddouble right arrow3D) 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. (C) 2005 American Institute of Physics.