【作者】 尤静林； 王媛媛； 蒋国昌； 谢俊； 喻学惠； 莫宣学；

【Author】 YOU Jing-lin~1 WANG Yuan-yuan~1 JIANG Guo-chang~1 XIE Jun~2 YU Xue-hui~2 MO Xuan-xue~2 1.School of Materials Science and Engineering,Shanghai 200072,China 2.China University of Geoscienees,Beijing 100083,China

【机构】 上海大学材料学院； 中国地质大学(北京)；

【摘要】 通过选择典型的硅酸盐和铝硅酸盐团簇基元即钠硅铝氧系列聚集体,采用量子化学从头计算法对团簇基元的结构进行了几何优化并用相同的基函数组和方法计算了拉曼光谱。同时,考虑了微结构的空间拓扑关系、成环因素以及硅氧四面体和铝氧四面体的不同邻位影响作用,定义了硅氧四面体的应力指数,结果表明,计算得到的聚集体硅氧四面体非桥氧对称伸缩振动频率与硅氧四面体应力指数线性相关,并且与实测拉曼光谱吻合。更多还原

【Abstract】 A series of typical clusters of silicates and aluminosilicates were designed and optimized by RHF method of ab initio quantum chemistry.Raman spectra were also calculated with the same 6-31G(d)basis sets and RHF method.Stress index of tetrahedron(SIT)of silicon-oxygen tetrahedron was defined by considering structural topology,ring forming factor and the dif- ferent neighbouring influence between silicon-oxygen and alumino-oxygen tetrahedra.The calculated symmetrical stretching vi- brational wavenumers of non-bridging oxygen of silicon-oxygen tetrahedron has a linear correlationship with SIT,which was also agreed to experimental results.更多还原