Abstract
The free surface of liquid Hg at two temperatures has been studied by using first-principles molecular dynamics simulations. The longitudinal ionic density profile shows an oscillatory shape, and the wavelength of the oscillations is in good agreement with experiment. The associated self-consistent valence electronic density profile shows much weaker oscillations which are somewhat out of phase with the ionic ones. The calculated x-ray reflectivity shows a marked maximum at a wave-vector transfer of ${q}_{z}$ $\ensuremath{\approx}$ 2.2 \AA{}${}^{\ensuremath{-}1}$, whose origin is related to the surface layering.
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