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采用密度泛函(DFT)方法,在B3LYP/6-311g*基组下,对3个[AlB_5O_7(OH)_6]~(2-)簇(Ⅰ,Ⅱ,Ⅲ)的电子结构、稳定性和红外光谱进行了理论研究。结果显示3个簇中优化的键长和键角值与wiberg键级有关。[AlB_5O_7(OH)_6]~(2-)(Ⅰ)的带宽最大,能量最低,稳定性最高。红外光谱研究显示BO_3、BO_4和AlO_4基团振动频率的大小为BO_3>BO_4>AlO_4,且BO_3基团的振动强度也最大。此外,研究也显示非端基B-O键的振动频率较端基B-O键的振动频率大。
The electronic structure, stability and stability of three [AlB_5O_7 (OH) _6] ~ (2-) clusters (Ⅰ, Ⅱ and Ⅲ) under the B3LYP / 6-311g * basis set were studied by density functional theory (DFT) Infrared spectroscopy has been a theoretical study. The results show that the optimal bond length and bond angle in the three clusters are related to the wiberg bond level. [AlB_5O_7 (OH) _6] ~ (2 -) (Ⅰ) has the largest bandwidth, the lowest energy and the highest stability. The results of FTIR showed that the vibration frequencies of BO_3, BO_4 and AlO_4 groups are BO_3> BO_4> AlO_4, and the BO_3 groups also have the highest vibrational intensity. In addition, the study also showed that the non-terminal B-O bond vibration frequency than the terminal B-O bond vibration frequency.