title: A theoretical study on small iridium clusters: structural evolution, electronic and magnetic properties, and reactivity predictors.
abstract: The structural, electronic, and magnetic properties of iridium clusters with sizes of n = 2-15 are investigated by employing the generalized gradient approximation of density functional theory. Simple cube evolution pattern is revealed for Ir(2-15) clusters, as predicted by previous reports. It is remarkable that for Ir(10), Ir(11) clusters, new generated isomers with higher stabilities relative to those reported in previous studies are obtained. The even-sized clusters are more stable than the odd-sized species. The Ir-Ir bonds in the cubic Ir(8) and Ir(12) clusters, which are considered as the basic units in the structural evolution present covalent character. Starting from n = 8, the magnetic moments of Ir(n) clusters decrease sharply. The moments of magnetic clusters show 5d characters. The reactive site selectivity of studied clusters with n = 5-15 is analyzed with condensed Fukui function. The capped atoms in certain clusters (Ir(9), Ir(10), Ir(11), and Ir(13)) generally show extraordinary activity for both nucleophilic and electrophilic attack.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuang University, Chengdu, Sichuan 610065, China.
authors.forename: Jiguang
authors.initials: J
authors.lastname: Du
authors.forename: Xiyuan
authors.initials: X
authors.lastname: Sun
authors.forename: Jun
authors.initials: J
authors.lastname: Chen
authors.forename: Gang
authors.initials: G
authors.lastname: Jiang