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采用密度泛函理论(DFT)中的UB3LYP方法全参数优化了(IrO_2)n(n=1~5)纳米团簇的几何构型,并对能量、频率、电子性质以及相对稳定性进行了研究。结构优化表明,当n=1,2时,团簇为平面结构,n>2时为三维结构。计算结果表明,桥位O原子与Ir原子之间有更多的电荷发生转移;通过计算解离能可知(IrO_2)n(n=2~5)纳米团簇中Ir4O8为稳定分子;经计算垂直电离能和垂直电子亲和势可知n=2,4为团簇的幻数。
The geometrical configurations of (IrO_2) n (n = 1 ~ 5) nanoclusters were optimized by using all parameters of UB3LYP method in density functional theory (DFT), and the energy, frequency, electronic properties and relative stability were studied . Structural optimization shows that when n = 1 and 2, the cluster is planar and n> 2 is the three-dimensional structure. The calculation results show that there is more charge transfer between the O atom and the Ir atom in the bridge site. Ir4O8 is a stable molecule in (IrO_2) n (n = 2 ~ 5) nanoclusters by calculating the dissociation energy. Ionization energy and vertical electron affinities know n = 2,4 for the magic number of the cluster.