| 李爽,王永成,王晓莉,张玉伟,马盼盼.化学通报,2016,79(12):1196-1199. |
| 密度泛函理论研究(IrO2)n(n = 1-5)纳米团簇的稳定性及其电子性质 |
| Density functional theory study of the stability and electronic properties of (IrO2)n(n = 1-5) clusters |
| 投稿时间：2016-05-18 修订日期：2016-07-19 |
| DOI： |
| 中文关键词: 密度泛函 (IrO2)n(n = 1-5)纳米团簇 稳定性 幻数 |
| 英文关键词:Density functional theory,(IrO2)n(n = 1-5) clusters,stability,magic number |
| 基金项目:国家自然科学基金资助项目 |
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| 中文摘要: |
| 采用密度泛函理论(DFT)中的UB3LYP方法全参数优化了(IrO2)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时为平面结构,n > 2时为三维结构。计算结果发现：桥位O原子与Ir原子之间有更多的电荷发生转移；通过计算分裂能可知(IrO2)n(n = 2-5)纳米团簇中Ir4O8为稳定分子；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。 |
| 英文摘要: |
| The structure of (IrO2)n(n = 1-5) nanoclusters are completed optimized by using the UB3LYP density function theory．Energy,vibration frequency,electronic properties and stability have been calculated．The optimized geometries clear that (IrO2)n(n = 1,2) nanoclusters are planar configuration and three-dimensional of (IrO2)n(n > 2)．The calculated results show that there are more charge transfer between the bridge site Oxygen and Iridium atoms．Moreover,the fragmentation energies show that Ir4O8 possess relatively high stabilities of the (IrO2)n(n = 2-5) nanoclusters．However,magic number nanoclusters at n = 2,4 obtained by the investigations on vertical ionization potential and vertical electron affinity． |
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