共掺杂金红石TiO2的电子结构和红外光谱研究

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 t_2g state of Fe overlaps with the O 2p state, which will narrow the band gap and lead to red shift in optical absorption spectra.