Inconsistency of the density-functional theory of adsorption when using computer simulations

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/41121

Title: Inconsistency of the density-functional theory of adsorption when using computer simulations
Author(s): Lane, J. E.; Spurling, Thomas H.; Freasier, Benjamin C.; Perram, J. W.; Smith, Edgar R.
Abstract: The authors compare predictions of a recent density-functional theory for adsorption of argon onto a solid-carbon-dioxide substrate with Monte Carlo simulations of exactly the same system. The basic predictions of the density-functional theory are shown to be qualitatively at variance with the simulation results. In particular, the simulations show predominantly monolayer adsorption, with a second layer forming at higher bulk densities. There is no sign of the thick structureless films predicted by the recent density-functional theory.
Publication type: Journal article
Source: Physical Review A, Vol. 20, no. 5 (Nov 1979), pp. 2147-2153
Publication year: 1979
Keyword(s): Density-functional theory; Monte Carlo simulations; Physics
Publisher: American Physical Society
ISSN: 1050-2947
Publisher URL: http://dx.doi.org/10.1103/PhysRevA.20.2147
Peer reviewed