A Theoretical Study on Small Iridium Clusters: Structural Evolution, Electronic and Magnetic Properties, and Reactivity Predictors
Citations Over TimeTop 24% of 2010 papers
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.
Related Papers
- → Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective(2018)3 cited
- → First-Principles Study of the Local Magnetic Moment on a N-Doped Cu 2 O (111) Surface(2011)1 cited
- Magnetism of Small-sized Al_n Clusters(n=2～7)(2008)
- FIRST-PRINCIPLES INVESTIGATIONS OF THE ELECTRONIC STRUCTURE AND MAGNETISM OF V_(12)M CLUSTERS(2006)