Path Integral Monte Carlo Simulations of H 2 Surfaces
نویسنده
چکیده
The (1,1,1)-surfaces of bulk solid molecular hydrogen have been studied at temperatures between 0.5K and 1.3K, using path integral Monte Carlo. A general method is introduced for constructing an external potential to represent the tail correction for an arbitrary heterogeneous layered bulk substrate-adsorbate system. We compute density pro les parallel and perpendicular to the free H 2 surface, total energies, and the surface tension. The structure of partial (not completely lled) surface layers is investigated and found liquid for some lling fractions. Quantum exchange of H 2 molecules at the free surface is observed and the possibility of super uidity in a surface layer of H 2 is discussed.
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تاریخ انتشار 2007