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.
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Mingxuan Qi , Lanyu Jin , Honghe Yao , Zipeng Xu , Teng Cheng , Qi Chen , Cheng Zhu , Yang Bai . Recent progress on electrical failure and stability of perovskite solar cells under reverse bias. Acta Physico-Chimica Sinica, 2025, 41(8): 100088-0. doi: 10.1016/j.actphy.2025.100088
3. [3]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
4. [4]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
5. [5]
  Wang Wang , Yucheng Liu , Shengli Chen . Use of NiFe Layered Double Hydroxide as Electrocatalyst in Oxygen Evolution Reaction: Catalytic Mechanisms, Electrode Design, and Durability. Acta Physico-Chimica Sinica, 2024, 40(2): 2303059-0. doi: 10.3866/PKU.WHXB202303059
6. [6]
  Zhiquan YIN , Wenlong ZHEN , Xiaofeng NING , Zhengzhi HAN , Gongxuan LÜ . Mechanism of Al₂O₃ layer in enhancing the stability and activity of GaN for photocatalytic overall water splitting. Chinese Journal of Inorganic Chemistry, 2026, 42(7): 1523-1533. doi: 10.11862/CJIC.20260038
7. [7]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Liu Fei . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 100036-0. doi: 10.3866/PKU.WHXB202408004
8. [8]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
9. [9]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
10. [10]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
11. [11]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
12. [12]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
13. [13]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Corrosion inhibition of nickel-cobalt-phosphide in water by coating TiO₂ layer. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 365-384. doi: 10.11862/CJIC.20240063
14. [14]
  Yihan Xue , Xue Han , Jie Zhang , Xiaoru Wen . NCQDs修饰FeOOH基复合材料的制备及其电容脱盐性能. Acta Physico-Chimica Sinica, 2025, 41(7): 100072-0. doi: 10.1016/j.actphy.2025.100072
15. [15]
  Meng-Yin Wang , Ruo-Bei Huang , Jian-Feng Xiong , Jing-Hua Tian , Jian-Feng Li , Zhong-Qun Tian . Critical Role and Recent Development of Separator in Zinc-Air Batteries. Acta Physico-Chimica Sinica, 2024, 40(6): 2307017-0. doi: 10.3866/PKU.WHXB202307017
16. [16]
  Xuechen Hu , Qiuying Xia , Fan Yue , Xinyi He , Zhenghao Mei , Jinshi Wang , Hui Xia , Xiaodong Huang . Electrochemical Characteristics of LiNbO₃ Anode Film and Its Applications in All-Solid-State Thin-Film Lithium-Ion Battery. Acta Physico-Chimica Sinica, 2024, 40(2): 2309046-0. doi: 10.3866/PKU.WHXB202309046
17. [17]
  Hanyue ZHENG , Gongxuan LÜ . B-doping enhancing the quantum efficiency of photocatalytic water splitting over strontium titanate photocatalyst. Chinese Journal of Inorganic Chemistry, 2026, 42(9): 2008-2020. doi: 10.11862/CJIC.20260050
18. [18]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
19. [19]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
20. [20]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015

Get Citation

PDF

XML

Metrics

PDF Downloads(1459)
Abstract views(3659)
HTML views(40)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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

Metrics

通讯作者: 陈斌, bchen63@163.com

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