摘要
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 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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2013年第6期621-624,共4页
Computers and Applied Chemistry
基金
supported by the National Natural Science Foundation of China(No.91122028)
Fujian Educational Department Science Found(No.JA10102)
Young Teacher Found of FAFU(No.2010009)~~
