【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。更多还原

【Abstract】 The electronic structures,stability and IR spectra of three[AlB₅O₇（0H）₆]^2-（Ⅰ,Ⅱ,Ⅲ） clusters were theoretical investigated with density functional theory（DFT） method at the B3LYP/6-311g^* 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-0 bonds.更多还原