物理化学学报2011，Vol.27Issue(7)：1609-1614,6.
MgF2表面结构稳定性及电子特性的密度泛函理论研究
Density Functional Theory Study on the Stability and Electronic Properties of MgF2 Surfaces
摘要
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.关键词
氟化镁/密度泛函理论/表面能/稳定性/态密度Key words
Magnesium fluoride/ Density functional theory/ Surface energy/ Stability/ Density of state分类
化学化工引用本文复制引用
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):1609-1614,6.基金项目
国家自然科学基金(50874079)和太原市科技项目(100115105)资助 （50874079）
