Adsorption of para-Hydrogen on Krypton pre-plated graphite

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 fil...

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Bibliographic Details
Published in:arXiv.org 2005-03
Main Authors: Turnbull, Joseph, Boninsegni, Massimo
Format: Article
Language:English
Subjects:
Adsorption
Computer simulation
Graphite
Hydrogen
Krypton
Liquid phases
Monte Carlo simulation
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.0503507