Application of empirical interatomic potentials to the calculation of the structure and dynamics of paraffin molecules adsorbed on graphite

MOspace/Manakin Repository

Breadcrumbs Navigation

Application of empirical interatomic potentials to the calculation of the structure and dynamics of paraffin molecules adsorbed on graphite

Please use this identifier to cite or link to this item: http://hdl.handle.net/10355/8849

[-] show simple item record

dc.contributor.author Hansen, Flemming Y.
dc.contributor.author Taub, Haskell
dc.date.accessioned 2010-10-20T16:02:47Z
dc.date.available 2010-10-20T16:02:47Z
dc.date.issued 1979-06-15
dc.identifier.citation Phys. Rev. B 19, 6542-6554 (1979) en_US
dc.identifier.issn 1098-0121
dc.identifier.uri http://hdl.handle.net/10355/8849
dc.description URL:http://link.aps.org/doi/10.1103/PhysRevB.19.6542 DOI:10.1103/PhysRevB.19.6542 en_US
dc.description.abstract The adsorption of a single molecule of ethane, propane, and butane on a basal-plane surface of graphite is investigated using empirically derived carbon-hydrogen and carbon-carbon potentials. The principal motivation for this study is the calculation of a number of structural and dynamical properties which can be compared with neutron scattering experiments on monolayer paraffin films adsorbed on graphite. For each molecule the equilibrium orientation and position with respect to the surface and contours of minimum potential energy have been calculated. We find that these molecules prefer to align themselves with their carbon skeleton parallel to the graphite basal plane with the hydrogen atoms closest to the surface occupying the center of the graphite carbon hexagons. We have also found that each of the molecules tends to distort upon adsorption by small antisymmetric rotation of the CH3 groups about the terminal C-C bonds. Two different force-constant models have been used to calculate the frequencies of the surface vibratory modes of the adsorbed molecules. The calculated frequencies and, with few exceptions, the force constants are in reasonable agreement with values inferred previously from inelastic-neutron-scattering spectra of monolayer butane films. Finally, the anharmonicity of the molecule-substrate potential has been briefly studied by examining the temperature dependence of the height of a butane molecule above the graphite basal plane and of the frequency of the molecular vibration normal to the surface. en_US
dc.description.sponsorship One of us (F.Y.H.) is grateful for partial support of this research by the Danish National Science Research Council. The other of us (H.T.) wishes to acknowledge partial support of this research by the Research Corporation, the University of Missouri Research Reactor Facility, and the University of Missouri Research Council. en_US
dc.language.iso en_US en_US
dc.publisher American Physical Society en_US
dc.relation.ispartof Missouri Research Reactor publications (MU) en
dc.subject.lcsh Adsorption en_US
dc.subject.lcsh Butane en_US
dc.subject.lcsh Propane en_US
dc.subject.lcsh Graphite en_US
dc.subject.lcsh Neutrons -- Scattering en_US
dc.subject.lcsh Monomolecular films en_US
dc.title Application of empirical interatomic potentials to the calculation of the structure and dynamics of paraffin molecules adsorbed on graphite en_US
dc.type Article en_US
dc.relation.ispartofcommunity University of Missouri-Columbia. University of Missouri Research Reactor Center


This item appears in the following Collection(s)

[-] show simple item record