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锐钛矿型TiO2(101)面本征点缺陷的理论研究

马新国 江建军 梁 培

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锐钛矿型TiO2(101)面本征点缺陷的理论研究

马新国, 江建军, 梁 培

Theoretical study of native point defects on anatase TiO2 (101) surface

Ma Xin-Guo, Jiang Jian-Jun, Liang Pei
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  • 采用平面波超软赝势方法计算了锐钛矿型TiO2(101)面存在本征空位和间隙点缺陷的几何结构以及缺陷形成能.首先分析了点缺陷对表面结构的影响,发现不同类型缺陷导致缺陷周围原子有不同的位移趋势:O空位的产生导致空位周围的Ti原子向空位外移动,Ti1和Ti2空位的产生均使O1自发地与周围的O原子团聚,Oi原子易被周围的氧原子吸附而成键,而Tii2缺陷几乎
    First-principles plane-wave pseudopotential calculations were performed to study the energetics and the geometical structures of intrinsic vacancies and interstitials on the anatase TiO2 (101) crystal surface. Firstly,we analyzed the effects of point defects on the geometrical structures. For the O vacancy,all the nearest-neighbor Ti atoms move away from the vacancy toward the other O neighborhood. As Ti1 or Ti2 is missing here,O1 atom spontaneously and strongly binds with nearest-neighbor O on the lattice site to form an O2 molecule. The results also show that interstitial Tii2 affects little host lattice and the interstitial Oi would spontaneously bind to lattice oxygen. By investigating the calculated defect formation energies,we found that under the O-rich condition,the VTi1 and Oi formation are favorable,however,under the Ti-rich condition,although the point defects of Tii2 and VO1 easily appear,the formation energy of the Tii2 is lower than that of the VO1. Finally,to determine the relative stability of the point defects,the formation enthalpies of several point defects were considered.
    • 基金项目: 教育部新世纪优秀人才支持计划(批准号:NCET-04-0702),国家自然科学基金(批准号:50771047)资助的课题.
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  • 文章访问数:  8173
  • PDF下载量:  1747
  • 被引次数: 0
出版历程
  • 收稿日期:  2007-06-13
  • 修回日期:  2007-09-13
  • 刊出日期:  2008-05-28

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