Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (07): 1609-1614.doi: 10.3866/PKU.WHXB20110702

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Density Functional Theory Study on the Stability and Electronic Properties of MgF2 Surfaces

ZHANG Li-Li1,2, HAN Pei-De1,2, ZHANG Cai-Li1,2, DONG Ming-Hui1,2, YANG Yan-Qing1,2, GU Xiang-Yang3   

  1. 1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
    2. Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuai University of Technology, Ministry of Education, Taiyuan 030024, P. R. China;
    3. College of Mechanical Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China
  • Received:2011-01-11 Revised:2011-04-03 Published:2011-06-28
  • Contact: HAN Pei-De E-mail:hanpeide@tyut.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50874079) and Taiyuan Science and Technology Project, China (100115105).

Abstract:

The structural stability and electronic properties of MgF2(010), MgF2(001), MgF2(011), and MgF2(110) surfaces were investigated using density functional theory (DFT). We found that the atoms located in the top layers near the surface are obviously relaxed and that the fluorine-terminated surface structure is much more stable than the other two structures. According to the surface energy values of the four different fluorine-terminated surfaces we conclude that the structural stability of the MgF2 surfaces decreases in the following order: MgF2(110), MgF2(011), MgF2(010), and MgF2(001). The density of states of the MgF2(110) surface shows that more bonding electrons are in low level areas and, furthermore, because of the influence of the surface the fluorine atom charges gather at the surface, which makes the surface electronegative and results in an increase in its activity.

Key words: Magnesium fluoride, Density functional theory, Surface energy, Stability, Density of state

MSC2000: 

  • O641