| MgF2表面结构稳定性及电子特性的密度泛函理论研究 |
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| 引用本文： | 张莉莉,韩培德,张彩丽,董明慧,杨艳青,古向阳. MgF2表面结构稳定性及电子特性的密度泛函理论研究[J]. 物理化学学报, 2011, 27(7): 1609-1614. DOI: 10.3866/PKU.WHXB20110702 |
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| 作者姓名： | 张莉莉 韩培德 张彩丽 董明慧 杨艳青 古向阳 |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金，太原市科技项目 |
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| 摘 要： | 用密度泛函理论(DFT)研究了MgF2(010)、MgF2(001)、MgF2(011)及MgF2(110)四种表面10种构型的稳定性和电子特性. 结果表明: 四种表面的邻近表面几层原子均出现了明显的驰豫现象, 终止于单层F原子的表面相对稳定; 进一步对比分析四种表面(终止于单层F原子的稳定构型)的表面能发现, 稳定性依次减弱排列为MgF2(110)、MgF2(011)、MgF2(010)、MgF2(001); 最稳定的MgF2(110)表面的态密度显示在费米能级以下较多的成键电子处于低能级区, 同时由于表面的影响, 导致表面F原子电荷聚集显负电性, 促使表面活性增加.
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| 关 键 词： | 氟化镁 密度泛函理论 表面能 稳定性 态密度 |
| 收稿时间： | 2011-01-11 |
| 修稿时间： | 2011-05-13 |
Density Functional Theory Study on the Stability and Electronic Properties of MgF2 Surfaces |
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| 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(7): 1609-1614. DOI: 10.3866/PKU.WHXB20110702 |
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| Authors: | ZHANG Li-Li HAN Pei-De ZHANG Cai-Li DONG Ming-Hui YANG Yan-Qing GU Xiang-Yang |
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| Affiliation: | 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 |
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| Abstract: | The structural stability and electronic properties of MgF_2(010),MgF_2(001),MgF_2(011),and MgF_2(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 MgF_2 surfaces de... |
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| Keywords: | Magnesium fluoride Density functional theory Surface energy Stability Density of state |
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