Phonon spectrum and density of states for commensurate monolayer phases of H2, HD, and D2 on graphite

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Phonon spectrum and density of states for commensurate monolayer phases of H2, HD, and D2 on graphite

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dc.contributor.author Novaco, Anthony D.
dc.date.accessioned 2011-03-14T14:13:01Z
dc.date.available 2011-03-14T14:13:01Z
dc.date.issued 1992-10-01
dc.identifier.citation Novaco, A. D. (1992). "Phonon spectrum and density of states for commensurate monolayer phases of H2, HD, and D2 on graphite." Physical Review B 46 (13): 8178-8194. en_US
dc.identifier.uri http://hdl.handle.net/10385/811
dc.description.sponsorship A self-consistent-phonon approximation was used to calculate the ground-state properties and phonon density of states for the square-root 3 x square-root 3 R 30-degrees commensurate phase of monolayer H-2, HD, and D2 adsorbed on graphite. The adsorbed molecules were assumed to be in a pure J=0 rotational state, and the wave function for the solid included coordinates both parallel and perpendicular to the surface. The proper inclusion of the surface-normal terms in the wave function was found to have a significant effect on both the phonon spectrum and the ground-state properties. The calculations for the ground-state energy and the phonon spectrum of these solids were done both with and without the inclusion of short-range correlations, these short-range correlations being treated within a version of the T-matrix approximation. The possible effects of various substrate-mediated interactions, anisotropic admolecule-carbon interactions, and finite temperatures were also investigated. The current theoretical results are compared to those of recent inelastic-neutron-scattering experiments and to previous theoretical results for these systems. en_US
dc.publisher Physical Review B en_US
dc.title Phonon spectrum and density of states for commensurate monolayer phases of H2, HD, and D2 on graphite en_US
dc.type Article en_US

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