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Water orientation and hydrogen-bond structure at the fluorite/water interface

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Academic year: 2021

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Figure 1.  Comparison between experiments and theory. Top: experimental conventional VSFG intensity  spectra (brown) and intensity spectra obtained from phase-resolved experiments (black)
Figure 4.  Imχ (2)  as function of the layer thickness included in the calculation. Left panel: low pH (1 defect  per surface); Right panel: high pH (6 substitutions per surface).
Figure 5.  HO and HH radial distribution functions. The subscript “W” stands for water, while the subscript
Table 1.   Dipole moment (D.Å −1 ) and polarizability (Å 2 ) derivatives. Calculated derivatives of the dipole  moment (D.Å −1 ) and polarizability (Å 2 ) of the O-H bond in a bulk of water and in CaFOH monomer

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