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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A theoretical study on small iridium clusters: Structural evolution, electronic and magnetic properties, and reactivity predictors
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A theoretical study on small iridium clusters: Structural evolution, electronic and magnetic properties, and reactivity predictors

机译：小型铱簇的理论研究：结构演变，电子和磁性以及反应性预测因子

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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 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.
机译：通过使用密度泛函理论的广义梯度近似，研究了大小为n = 2-15的铱簇的结构，电子和磁性。如先前的报告所预测，揭示了Ir_（2-15）群集的简单多维数据集演化模式。值得注意的是，对于Ir_（10），Ir_（11）团簇，获得了相对于先前研究报道的具有更高稳定性的新异构体。偶数大小的簇比奇数大小的物种更稳定。立方Ir_8和Ir_（12）簇中的Ir-Ir键被认为是结构演化的基本单元，具有共价特征。从n = 8开始，Ir _n团簇的磁矩急剧减小。磁簇的时刻显示5d个字符。利用凝聚的Fukui函数分析了n = 5-15的研究簇的反应位点选择性。某些簇（Ir_9，Ir_（10），Ir_（11）和Ir_（13））中的带帽原子通常对亲核和亲电子攻击均显示出非凡的活性。

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