Novel Features in 2 D and 3 D Neutral , Cationic and Anionic Gold Clusters Au

Novel low-energy structures are found on the potential energy surfaces of the neutral, cationic and anionic gold clusters Au5≤n≤8(Z = 0,±1) and on the neutral potential energy surface of Au9. These structures provide new insights on the 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 Au9 on the neutral. Two metastable long-lived dianions of gold clusters are also reported. Address for correspondence: FAX: +32 (4) 366 3413; E-mail addresses: [email protected] and [email protected]. Mâitre de Recherche, FNRS (Belgium).