Citation: Li Shuang, Wang Yongcheng, Wang Xiaoli, Zhang Yuwei, Ma Panpan. Density Functional Theory Study of the Stability and Electronic Properties of (IrO₂)_n(n=1~5) Nanoclusters[J]. Chemistry, ;2016, 79(12): 1196-1199. shu

Density Functional Theory Study of the Stability and Electronic Properties of (IrO₂)_n(n=1~5) Nanoclusters

1.
College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070

Corresponding author: Wang Yongcheng,
Received Date: 18 May 2016
Available Online: 6 September 2016
Fund Project:

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 nanoclusters are of planar (n=1, 2) and three-dimensional (n>2) configurations. The calculated results showed that there are more charge transfer between the bridge site oxygen and iridium atoms. Moreover, the dissociation energy showed that Ir₄O₈ possess relatively high stabilities of the (IrO₂)_n(n=2~5) nanoclusters. However, magic number of n=2, 4 for the nanoclusters were obtained by the investigations on vertical ionization potential and vertical electron affinity.
- Density functional theory,
- (IrO₂)_n(n=1~5) clusters,
- Stability,
- Magic number
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Density Functional Theory Study of the Stability and Electronic Properties of (IrO2)n(n=1~5) Nanoclusters

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通讯作者: 陈斌, bchen63@163.com

Density Functional Theory Study of the Stability and Electronic Properties of (IrO₂)_n(n=1~5) Nanoclusters