摘要
分别测定了蓝晶石、红柱石和硅线石三种铝硅酸盐天然矿物晶体以及K2O-Al2O3-SiO2三元铝硅酸盐玻璃的Raman光谱。构建了一组硅铝四面体聚集体结构模型，采用量子化学自洽场分子轨道从头计算的方法计算了其Raman振动频率。分析研究了上述Raman光谱振动特征，确定了特征谱峰的归属，解析了铝对铝硅酸盐Raman活性分子振动特征的影响。结果表明，随四配位铝的增加，导致8001200cm^-1波数区间内谱峰频率降低，该区间的谱峰是Si-Oab间非桥氧对称伸缩振动引起的，其中不含Al-O振动；700800cm。区间内出现的谱峰归属于Al-Oab间非桥氧的对称伸缩振动。
Raman spectra of aluminosilicate minerals, namely kyanite, andalusite, and sillimanite and K2O-Al2O3-SiO2 glasses were recorded. Four alumino-silicon tetrahedral model clusters were calculated by self-consistent （SCF） molecular orbital ab-initio calculation of the quantum chem （QC） method. The result shows a decrease tendency in Raman frequencies in the 800-1200cm^-1frequency region with increase in four-coordinated Al content, which is assigned to the Si-Oab symmetry stretching vibrations. The Raman spectra in the 700-800cm^-1 frequency region is attributed to Al-Oab symmetry stretching vibrations.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2006年第10期1871-1875,共5页
Spectroscopy and Spectral Analysis
基金
国家自然科学基金(50334040
40203001)资助项目
