高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (10): 1897.

• 研究论文 • 上一篇    下一篇

α-Al2O3(0001)表面吸附ZnO的DFT研究

杨春1,2, 李金山3, 李言荣2   

  1. 1. 四川师范大学数学与软件科学学院, 成都610068;
    2. 电子科技大学微电子与固体电子学院, 成都610054;
    3. 中国物理工程研究院化工材料研究所, 绵阳621000
  • 收稿日期:2003-11-18 出版日期:2004-10-24 发布日期:2004-10-24
  • 基金资助:

    四川省应用基础研究项目(批准号:02GY-006);四川省教育厅重点项目(批准号:2002A086);国家“九七三”重大基础研究项目(批准号:51310Z03);四川省重点学科建设项目(批准号:SZD0406)资助

Density-functional Study of the Adsorption of ZnO on α-Al2O3(0001) Surface

YANG Chun1,2, LI Jin-Shan3, LI Yan-Rong2   

  1. 1. Institute of Mathematics and Software Science, Sichuan Normal University, Chengdu 610068, China;
    2. Institute of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;
    3. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621000, China
  • Received:2003-11-18 Online:2004-10-24 Published:2004-10-24

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摘要： 建立了α-Al2O3(0001)2×1表面薄片吸附模型,采用基于DFT动力学赝势方法,对ZnO分子的吸附生长进行了计算.详细地研究了ZnO分子在表面吸附的成键方式以及表面化学键特性.在较稳定的吸附位上,ZnO化学键[(0.185±0.01)nm]与最近邻的表面Al—O键有30°的偏转角度,Zn在表面较稳定的化学吸附位置偏离表面O六角对称约30°.通过吸附能量、原子布居数和态密度的分析,ZnO的O2-与表面上的Al3+形成的化学键表现出强离子键特征;而Zn2+同基片表面O2-形成的化学键有明显的共价键成分.

关键词: &alpha, -Al2O3(0001), ZnO, 密度泛函理论, 化学吸附, 态密度

Abstract: ZnO adsorption on the α-Al2O3(0001)2×1 surface was studied by using dynamics calculations based on density-functional theory and pseudopotential method. The process of the ZnO adsorption, the bonding orientation and bonding characteristics were studied in details. The bond length(0.185±0.01) nm of Zn_O at the stable adsorbed sites has just 30° rotation away from the O hexagonal symmetry of the α-Al2O3(0001) surface, which are in agreement with recent experimental results. The atomic population and PDOS reveal that the bonding between the O2- of ZnO and the Al3+ of the α-Al2O3(0001) surface shows a strong ionic characteristic, and the Zn2+ chemisorbed with the surface O shows covalent bonding properties.

Key words: α-Al2O3(0001), ZnO, DFT, Chemical adsorption, Density of states

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