A Theoretical Study on Small Iridium Clusters: Structural Evolution, Electronic and Magnetic Properties, and Reactivity Predictors

被引:35
作者
Du, Jiguang [1 ]
Sun, Xiyuan [1 ]
Chen, Jun [2 ]
Jiang, Gang [1 ]
机构
[1] Sichuang Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
[2] State Key Lab Surface Phys & Chem, Mianyang 621907, Sichuan, Peoples R China
关键词
IMIDAZOLIUM IONIC LIQUIDS; DENSITY-FUNCTIONAL THEORY; NANOPARTICLES; TRANSITION; DFT; CO; CHEMISORPTION; HYDROGENATION; CATALYSTS; ACCURATE;
D O I
10.1021/jp107366z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 Ir2-15 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.
引用
收藏
页码:12825 / 12833
页数:9
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