基于密度泛函理论,对Ag在MgF2低指数表面(100)面、(001)面、(110)面的吸附行为及吸附机理进行分析,并研究了吸附对体系结构稳定性及光学性能的影响.结果表明:Ag在MgF2表面的吸附为稳定的化学吸附,在(100)面、(001)面、(110)面的最佳吸附位分别为最外层F的四重穴位、短桥位、长桥位;吸附机理主要表现为Ag与附近F的共价键作用.吸附Ag后,MgF2表面稳定性增加,稳定性顺序由吸附前的(001)＜(100)＜ (110),变为吸附后的(100)＜ (110)＜ (001).在300 nm到1000 nm波段,MgF2 (100)而、(001)而吸附Ag体系,折射率实部较吸附前减小.
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