Structure of solid monolayers and multilayers of n-hexane on graphite

Krishnan, M. ; Balasubramanian, S. ; Clarke, S. (2003) Structure of solid monolayers and multilayers of n-hexane on graphite Proceedings of the Indian Academy of Sciences - Chemical Sciences, 115 (5-6). pp. 663-677. ISSN 0253-4134

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Abstract

We present all-atom molecular dynamics simulations of n-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules are observed to attain the perpendicular orientation at monolayer coverage.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:n-Hexane; graphite; adsorption; monolayer commensurate; simulation
ID Code:79827
Deposited On:30 Jan 2012 04:47
Last Modified:18 May 2016 22:03

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