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无机材料学报

无机材料学报

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金红石TiO2晶体中F和F+心电子结构及其吸收光谱研究

陈军; 林理彬; 卢铁城   

  1. 四川大学辐射物理及技术开放实验室; 四川大学原子核技术研究所; 成都 610064
  • 收稿日期:1998-08-13 修回日期:1998-09-14 出版日期:1999-06-20 网络出版日期:1999-06-20

Electronic Structure and Absorption Spectrum of Rutil TiO2 Crystal with F and F+ Centers

CHEN Jun; LIN Li-Bin; LU Tie-Cheng   

  1. Institute of Nuclear Science and Technology; Radiation Physics and Radiation Technology Lab Sichuan UniveTSity Chengdu 610064 China
  • Received:1998-08-13 Revised:1998-09-14 Published:1999-06-20 Online:1999-06-20

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摘要： 本文运用嵌入原子簇的电荷自治离散变分方法（SCC－DVM－Xα方法）分别对TIO2晶体中F和F+心的能级结构进行了计算，得到了F和F+心的光学吸收跃迁模式，其跃迁能量分别是0.98、1.78eV.我们认为，经还原后的TiO2晶体，在光吸收实验中测到的1．2μm（1.02eV）、760um（1.75eV）两个峰分别是由于还原过程中形成的F和F+心的吸收峰，并存在着F→F+的转型过程．

关键词: F, F+心, 能级结构, 跃迁能量

Abstract: The electronic structure of rutile TiO2 crystal with F and F+ center was studied using the SCC-DVM-Xα method , and their optical transition models were obtained. We found that F and F+ center optical transition energies are 0.98eV and 1.78eV respectively, that the optical absorption peaks of 1.2μm(1.02eV), 740um(1.75eV) in the reduced sample of TiO2 are due to F and F+ center formed, and a transfer of F+ →F existed.

Key words: F, F+ center, energy level, transition energy

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