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中文摘要：
摘要：采用密度泛函（DFT）方法，在B3LYP／6—311g^＊基组下，对3个[AlB5O7（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。[AlB5O7（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BO3、BO4和AlO4基团振动频率的大小为BO3〉BO4〉AlO4，且BO3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。
英文摘要：
The electronic structures, stability and IR spectra of three [AlB5O7（OH）6]^2- （Ⅰ, Ⅱ, Ⅲ） clusters were theoretical investigated with density functional theory （DFT） method at the B3LYP/6-31 1g^＊ basis set. The results show the optimized bond lengths and atomic charges are relevant with wiberg bond orders. The [AlB5O7（OH）6]^2- （I） has the largest band gap and the lowest total energy and the highest stability. The IR spectra show the vibration frequencies are BO3 〉 BO4 〉 AlO4 and BO3 has the highest vibration intensity. Besides, non-terminal B-O bonds vibration frequencies are higher than that of terminal B-O bonds.
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