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dc.contributor.advisor Nordlander, Peter J.
dc.creatorModisette, Jason Perry
dc.date.accessioned 2009-06-03T23:51:48Z
dc.date.available 2009-06-03T23:51:48Z
dc.date.issued 1995
dc.identifier.urihttps://hdl.handle.net/1911/13978
dc.description.abstract Many interesting physical phenomena have been observed in electron-stimulated desorption studies of the cyanide molecule on alkali halide and alkali metal surfaces. We have performed a theoretical investigation of the nature of the cyanide-surface bond and of the desorption process using an ab initio density functional theoretic method of calculating electronic structure in the local density and Born-Oppenheimer approximations. We compare our results with experiment, and offer an explanation for an anomalous non-Boltzmann, temperature-independent rotational distribution experimentally observed in cyanide desorbed from these surfaces. As a verification of the method, we have performed extensive calculations on different bare alkali halide and alkali metal clusters and compared them with experimental results.
dc.format.extent 41 p.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectMolecular physics
Atomic physics
dc.title A theoretical study of cyanide on alkali-halide and alkali-metal surfaces using density functional theory
dc.type.genre Thesis
dc.type.material Text
thesis.degree.department Physics
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Masters
thesis.degree.name Master of Science
dc.identifier.citation Modisette, Jason Perry. "A theoretical study of cyanide on alkali-halide and alkali-metal surfaces using density functional theory." (1995) Master’s Thesis, Rice University. https://hdl.handle.net/1911/13978.


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