中文摘要：

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．

英文摘要：

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.