留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

对锐钛矿相TiO2的第一原理计算

曹红红 黄海波 陈强

曹红红, 黄海波, 陈强等 . 对锐钛矿相TiO2的第一原理计算[J]. 北京航空航天大学学报, 2005, 31(02): 251-254.
引用本文: 曹红红, 黄海波, 陈强等 . 对锐钛矿相TiO2的第一原理计算[J]. 北京航空航天大学学报, 2005, 31(02): 251-254.
Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)
Citation: Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)

对锐钛矿相TiO2的第一原理计算

基金项目: 国家自然科学基金资助项目(50201002)
详细信息
    作者简介:

    曹红红(1980-),女,河北宁晋人,博士生, buaachh@sohu.com.

  • 中图分类号: O 469

Ab initio calculations of anatase TiO2

  • 摘要: 用TiO2作为阳极的光电化学电池的工作以来,对TiO2的光催化机理的研究已发展成为一个热门研究领域.从第一原理计算的角度,用基于密度泛函理论的全电势线性缀加平面波法,对锐钛矿相TiO2的晶格结构和电子结构作了比较系统的计算.通过使总能量和原子受力达到最低,得到晶格的优化结构,结果与实验符合得很好.由晶格优化结构得到电子结构,包括能带结构、X射线吸收谱等.其中能带结构间接跃迁能隙为2.12 eV,价带的较高态宽度与X射线衍射谱(XPS)实验值完全一致.

     

  • [1] Fujishima A, Honda K. Electrochemical photolysis of water at a semiconductor electrode[J]. Nature, 1972,238:37~38 [2] Brilmyer, George H, Fujishima, et al. Photothermal spectroscopy[J]. Analytical Chemistry, 1977, 49(13):2057~2068 [3] Linsebigler A L, Lu G Q, Yates T. Photocatalysis on TiO2 surfaces:principles, mechanisms, and selected results[J]. Chemical Review, 1995, 95:735~758 [4] Karvinen S, Hirva P, Pakkanen A. Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO2[J]. Journal of Molecular Structure (Theochem), 2003, 626:271~277 [5] Wimmer E, Krakauer H, Weinert M, et al. Full-potential self-consistent linarized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O2 molecule[J]. Physical Review B, 1981, 24:864~875 [6] Weinert M, Wimmer E, Freeman A J. Total-energy all-electron density functional method for bulk solids and surfaces[J]. Physical Review B, 1982, 26:4571~4578 [7] Yu R, Krakauer H, Singh D. Equilibrium geometry and electronic structure of the low-temperature W(001) surface[J]. Physical Review B, 1991, 45:8671~8678 [8] Mannstadt W, Freeman A J. Dynamical and geometrical aspects of NO chemisorption on transition metals:Rh, Pd, and Pt[J]. Physical Review B, 1997, 55:13298~13302 [9] Asahi R, Taga Y, Mannstadt W, et al. Electronic and optical properties of anatase TiO2[J]. Physical Review B, 2000, 61:7459~7465 [10] Fahmi A, Minot C, Silvi B, et al. Theoretical analysis of the structures of titanium dioxide crystals[J]. Physical Review B, 1993, 47:11717~11723 [11] Beltrán A, Sambrano J R, Calatayud M, et al. Static simulation of bulk and selected surfaces of anatase TiO2[J]. Journal of Surface Sciety,2001, 490:116~124 [12] Mikami M, Nakamura S, Kitao O, et al. First-principles of titanium dioxide:rutile and anatase[J]. Japanese Journal of Applied Physics, 2000, 39:847~850 [13] Burdett J K, Hughbanks T, Miller G J, et al. Structural electronic relationships in inorganic solids:powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K[J].Journal of American Chemical Society, 1987,109:3639~3646 [14] Horn M, Schwerdtfeger C F, Meagher E P. Refinement of the structure of anatase at several temperatures[J]. Z Kristalloger, 1972, 136:273~281 [15] Mo S D, Ching W Y. Electronic and optical properties of three phases of titanium dioxide:rutile, anatase, and brookite[J]. Physical Review B, 1995, 51:13023~13032 [16] Perdew J P, Levy M. Physical content of the exact kohn-sham orbital energies:band gaps and derivative discontinuities[J]. Physical Review Letters, 1983, 51:1884~1887 [17] Stampfl C, Van de Walle C G. Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation[J]. Physical Review B, 1999, 59:5521~5535 [18] Tang H, Berger H, Schmid P E, et al. Photoluminescenece in TiO2 anatase single crystals[J]. Solid State Communication, 1993, 87:847~850 [19] Sanjinés R, Tang H, Berger H, et al. Electronic structure of anatase TiO2 oxide[J]. Journal of Applied Physic, 1994, 75:2945~2951
  • 加载中
计量
  • 文章访问数:  3178
  • HTML全文浏览量:  79
  • PDF下载量:  1665
  • 被引次数: 0
出版历程
  • 收稿日期:  2004-06-20
  • 网络出版日期:  2005-02-28

目录

    /

    返回文章
    返回
    常见问答