Nordlander, Peter J.2009-06-032009-06-031995Modisette, Jason Perry. "A theoretical study of cyanide on alkali-halide and alkali-metal surfaces using density functional theory." (1995) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/13978">https://hdl.handle.net/1911/13978</a>.https://hdl.handle.net/1911/13978Many 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.41 p.application/pdfengCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.Molecular physicsAtomic physicsThesisTHESIS PHYS. 1995 MODISETTE