Path integral Monte Carlo simulations of the melting of molecular hydrogen surfaces

We have used Path Integral Monte Carlo to study the surface melting of molecular hydrogen. Density profiles perpendicular and parallel to the bare H₂ surface are computed showing the formation of a liquid adlayer at 6 K, less than half the bulk melting temperature of para-hydrogen, 13.8 K. To estimate the onset temperature and depth of H₂ surface melting we determine the static structure factor within the individual H₂-layers for wave vectors in the plane and find no crystalline order down to 3 K in a partially filled H₂ adlayer at the free surface. We find quantum effects amplify the melting point depression at the free H₂ surface compared to bulk by a factor of five over classical Lennard-Jones solids and find that the zero-point fluctuations of molecules at the surface are much enhanced over their bulk values. We see vacancy formation in the solid before melting.