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.
| Identifer | oai:union.ndltd.org:RICE/oai:scholarship.rice.edu:1911/13978 |
| Date | January 1995 |
| Creators | Modisette, Jason Perry |
| Contributors | Nordlander, Peter |
| Source Sets | Rice University |
| Language | English |
| Detected Language | English |
| Type | Thesis, Text |
| Format | 41 p., application/pdf |
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