Citation: ZHANG Li-Li, HAN Pei-De, ZHANG Cai-Li, DONG Ming-Hui, YANG Yan-Qing, GU Xiang-Yang. Density Functional Theory Study on the Stability and Electronic Properties of MgF₂ Surfaces[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1609-1614. doi: 10.3866/PKU.WHXB20110702 shu

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

ZHANG Li-Li ^1,2 ,
HAN Pei-De ^1,2, ,
ZHANG Cai-Li ^1,2 ,
DONG Ming-Hui ^1,2 ,
YANG Yan-Qing ^1,2 ,
GU Xiang-Yang ³

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 Date: 11 January 2011
Available Online: 13 May 2011
Fund Project: 国家自然科学基金(50874079) (50874079)太原市科技项目(100115105)资助 (100115105)

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.
- Magnesium fluoride,
- Density functional theory,
- Surface energy,
- Stability,
- Density of state
1. [1]
  
  (1) Palik, E. D. Handbook of Optical Constants of Solids; Academic Press: Orlando, 1991; pp 899-901.
2. [2]
  (2) Simanovskii, D. M.; Schwettman, H. A.; Lee, H.;Welch, A. J. Phys. Rev. Lett. 2003, 91, 107601.
3. [3]
  (3) Moghim, M. H.; Paydar, M. H. Infrared Phys. Technol. 2010, 53, 430.
4. [4]
  (4) Sun, Z. Q.; Cai, Q.; Song, X. P. Thin Solid Films 2008, 516, 2280.
5. [5]
  (5) Liu, G. H.; Xiao, Q. L.; Jin, Y. X.; Zhang,W. L.; He, H. B.; Fan, Z. X. Vacuum 2010, 84, 778.
6. [6]
  (6) Perales, F.; Soto, D.; De las Heras, C. Thin Solid Films 2010, 518, 4221.
7. [7]
  (7) Bridou, F.; Cuniot-Ponsard, M.; Desvignes, J. M.; Richter, M.; Kroth, U.; ttwald, A. Opt. Commun. 2010, 283, 1351.
8. [8]
  (8) Zhou, S. L.; Liu, S. J.; Jiang, X. Y.; Chen, G. H.; Cao, C.; Liu, F. Y.; Chen, X. Q. Microchem. J. 2010, 96, 412.
9. [9]
  (9) Patnaik, P. Handbook of Inorganic Chemicals; McGraw-Hill: New York, 2002; p 523.
10. [10]
  (10) Kitamura, Y.; Miyazaki, N.; Mabuchi, T.; Nawata, T. J. Cryst. Growth 2009, 311, 3954.
11. [11]
  (11) Kusaba, K.; Kikegawa, T. Solid State Commun. 2008, 148, 440.
12. [12]
  (12) Liu, J. C.; Zhang, X. M.; Chen, M. A.; Tang, J. G.; Liu, S. D. Acta Phys. -Chim. Sin. 2009, 25, 2519. [刘建才, 张新明, 陈明安, 唐建国, 刘胜胆. 物理化学学报, 2009, 25, 2519.]
13. [13]
  (13) Chen, Q. L.; Tang, C. Q. Acta Phys. -Chim. Sin. 2009, 25, 915. [陈琦丽, 唐超群. 物理化学学报, 2009, 25, 915.]
14. [14]
  (14) Chen,W. B.; Tao, X. M.; Shang, X. F.; Tan, M. Q. Acta Phys. -Chim. Sin. 2008, 24, 2185. [陈文斌, 陶向明, 尚学府, 谭明秋. 物理化学学报, 2008, 24, 2185.]
15. [15]
  (15) Pelg, G.; Schröder, U.; Kress,W.; deWette, F.W. J. Electron. Spectrosc. Relat. Phenom. 1993, 64-65, 769.
16. [16]
  (16) Vassilyeva, A. F.; Eglitis, R. I.; Kotomin, E. A.; Dauletbekova, A. K. Physica B 2010, 405, 2125.
17. [17]
  (17) Woo, S. H.; Hwangbo, C. K. Surf. Coat. Technol. 2007, 201, 8250.
18. [18]
  (18) García-Juárez, A.; Gómez-Colín, R.; Gracia-Témich, F.; Gutiérrez-Martínez, C. Opt. Laser Technol. 2009, 41, 550.
19. [19]
  (19) Liu, G. H.; Zhou, M.; Hu, G. H.; Liu, X. F.; Jin, Y. X.; He, H. B.; Fan, Z. X. Appl. Surf. Sci. 2010, 256, 4206.
20. [20]
  (20) Payne, M. C.; Teter, M. P.; Allan, D. C. Rev. Mod. Phys. 1992, 64, 1045.
21. [21]
  (21) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
22. [22]
  (22) Kanchana, V.; Vaitheeswaran, G.; Raja palan, M. J. Alloy. Compd. 2003, 352, 60.
23. [23]
  (23) Zhang, L. J.;Wang, Y. C.; Cui, T.; Ma, Y. M.; Zou, G. T. Solid State Commun. 2008, 145, 283.
24. [24]
  (24) Fang, C. M.; Ramanujachary, K. V.; Hintzen, H. T.; DeWith, G. J. Alloy. Compd. 2003, 351, 72.
25. [25]
  (25) Wyckoff, R.W. G. Crystal Structures, 2nd ed.;Wiley Press: New York, 1964.
26. [26]
  (26) Sun, J. Z.; Stirner, T.; Matthews, A. Surf. Coat. Technol. 2006, 201, 4205.
27. [27]
  (27) Arya, A.; Carter, E. A. Surf. Sci. 2004, 560, 103.
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Density Functional Theory Study on the Stability and Electronic Properties of MgF2 Surfaces

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