We have performed periodic first-principles calculations for the adsorption of hydrogen fluoride on the three low index surfaces (111), (110) and (100) of alkaline earth metal fluorides MF₂ (M = Ca, Sr and Ba). Adsorption energies were calculated using the two density functionals PBE and PBE0, Hartree–Fock and dispersion correction to PBE. We found that PBE and PBE0 yield similar adsorption energies, both predicting stronger adsorption than Hartree–Fock, and the largest energies were calculated with PBE-D3 correction. Adsorption structures and energies are discussed for different HF coverages, at the PBE level. Both, the interactions of HF with the surface fluorine anions and the interactions among the adsorbed HF molecules are found to play a crucial role in the adsorption process.

我们已经进行了周期性的第一性原理计算，以计算氟化氢在碱土金属氟化物MF ₂（M = Ca，Sr和Ba）的三个低折射率表面（111），（110）和（100）上的吸附。使用两个密度泛函PBE和PBE0，Hartree-Fock和对PBE的色散校正来计算吸附能。我们发现PBE和PBE0产生相似的吸附能，两者都比Hartree-Fock预测更强吸附，并且最大的能量通过PBE-D3校正计算得出。在PBE级别讨论了不同HF覆盖范围的吸附结构和能量。发现HF与表面氟阴离子的相互作用以及被吸附的HF分子之间的相互作用均在吸附过程中起关键作用。