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    A theoretical study of cyanide on alkali-halide and alkali-metal surfaces using density functional theory

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    Author
    Modisette, Jason Perry
    Date
    1995
    Advisor
    Nordlander, Peter J.
    Degree
    Master of Science
    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.
    Keyword
    Molecular physics; Atomic physics
    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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    • Rice University Electronic Theses and Dissertations [13409]

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    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
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