金红石相TiO_2的制备及价电子结构研究

以钛酸丁酯、乙醇、硝酸、冰醋酸和去离子水为原料,采用溶胶—凝胶法合成TiO2干凝胶前驱体,将前驱体在空气氛围下在800℃进行退火处理,得到TiO2纳米粉末样品.X射线衍射和拉曼光谱表明样品的结构为金红石相TiO2.用固体与分子经验电子理论对金红石相TiO2的价电子结构进行了分析,结果表明Ti原子的杂化状态为甲种杂化的18杂阶,O原子的杂化状态为第3杂阶.金红石相TiO2的最强键在(1 10)晶面上,是由晶胞中心的Ti原子和相邻的O原子结合而成.

reparation and Valance Electron Structures of Rutile TiO2

The dry gel precursors of TiO2 were synthesized from Tetra-n-butyl Titanate, ethanol, nitric acid, glacial acetic acid and deionized water by sol-gel method, and were annealed in air under 800℃. The result of X-ray diffraction and Raman spectrum showed that the crystal structure of the sample was rutile. The valance electron structures of the sample were analyzed by the empirical electron theory of solid and molecules. The results indicated that the hybridization state of Ti atom was at the eighteenth hybridization level of A kind and that of O atom was at the third hybridization level. The strongest bond of rutile phase was at the （ 1 10） crystal faces and it was hybridized between the centre Ti atom and the neighbor O atom.