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中文摘要：
本文对大别山双河、碧溪岭地区硬玉石英岩中的金红石进行了Fourier变换红外光谱（FTIR）分析,结果显示所有金红石颗粒分别在3280cm^-1和3295cm^-1出现强的吸收峰.基于前人提出H在金红石结构中以孔道中心（CC）和八面体共边（BOE）方式存在的两种模型,本文采用第一性原理计算方法研究了掺杂（Al,H）和（Fe,H）时金红石相TiO2的晶体结构和电子结构.根据O—H键的振动频率和O—H…O键中O—O之间距离的经验关系,结合FTIR和计算结果发现修正后的孔道模型（MCC）较为合理.电子结构的计算表明：金红石相TiO2中掺杂（Fe,H）后,Fe的t2g能级和O的2p电子态发生重叠,eg能级参与到导带底部的组成,禁带变窄,从而导致吸收光谱红移.
英文摘要：
Rutile from Shuanghe and Bixiling area in the Dabie Orogen were investigated by Micro-Fourier transform infrared spectroscopy （FTIR）. The results show that all the grains exhibit a sharp band near 3280 cm^-1 or 3295 cm-1. Two structures have been suggested about the position of H in rutile,namely the chanel center （ CC） and basal octahedron edge （BOE） models. The lattice structure and electronic band structure of Al—H and Fe—H codoped rutile TiO2 has been calculated by first-principles method. According to O—H bond vibration frequency of FTIR and O—H… O bond distance between O—O of computational results,we deduce that modified channel center （ MCC ） model is more reasonable. The calculation results indicate that the t2g state of Fe overlaps with the O 2p state,which will narrow the band gap and lead to red shift in optical absorption spectra.
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