Adsorption of para-Hydrogen on Krypton pre-plated graphite

Details Adsorption of para-Hydrogen on Krypton pre-plated graphite Adsorption of para-Hydrogen on Krypton pre-plated graphite

2005-03-20

arxiv.org/abs/cond-mat/0503507v1

Physics

Condensed Matter

Statistical Mechanics

12 pages, 6 figures, to appear in the proceedings of "Advances in Computational Many-Body Physics", Banff, Alberta (Canada), J

Scientific paper

10.1007/s10909-005-6313-x

Adsorption of para-Hydrogen on the surface of graphite pre-plated with a single layer of atomic krypton is studied thoretically by means of Path Integral Ground State Monte Carlo simulations. We compute energetics and density profiles of para-hydrogen, and determine the structure of the adsorbed film for various coverages. Results show that there are two thermodynamically stable monolayer phases of para-hydrogen, both solid. One is commensurate with the krypton layer, the other is incommensurate. No evidence is seen of a thermodynamically stable liquid phase, at zero temperature. These results are qualitatively similar to what is seen for for para-hydrogen on bare graphite. Quantum exchanges of hydrogen molecules are suppressed in this system.

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