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dc.contributor.advisor Raghavachari, Krishnan en_US Ferguson, Glen Allen en_US 2010-06-16T17:51:15Z 2027-02-16T18:51:15Z 2012-03-21T01:19:52Z 2010-06-16T17:51:15Z 2010 en_US
dc.description Thesis (Ph.D.) - Indiana University, Chemistry, 2010 en_US
dc.description.abstract Functionalized silicon surfaces constitute an area of intense scientific interest. Our theoretical work in this exciting area can be broadly divided into two categories; the first is calculating the spectra of functionalized silicon surfaces to understand surface structure and the second is calculating the chemistry of funtionalization of the silicon surface with the surface as a reagent. Using electronic structure theory we have investigated the relationship between the molecular vibrations of cluster and periodic models for the functionalized Si(111) surface. From this work, we have developed a technique for calculating periodic vibrational frequencies using small cluster models. In addition, we have used the method to explain the coupling of near-surface phonon modes with adsorbate vibrational frequencies seen in experimental spectra. The method has been shown to be robust for uniform and mixed coverage (halide/hydrogen) surfaces. A careful study of the silicon hydrogen modes for many reconstructions at the same level of theory has been carried out to understand the spectra of hydrogen-passivated silicon surfaces. For the Si(100) surface we have examined the radical-initiated chain reactions of allylic mercaptan that have the unique property of growing exclusively across dimer rows on the Si(100) surface. We discuss the mechanisms of Lewis acids degrading on the silicon surface and the hydrogen induced insertion of oxygen or nitrogen into the silicon surface. en_US
dc.language.iso EN en_US
dc.publisher [Bloomington, Ind.] : Indiana University en_US
dc.subject Density Functional Theory en_US
dc.subject Molecular line growth en_US
dc.subject Nanopatterning en_US
dc.subject Silicon en_US
dc.subject Spectroscopy en_US
dc.subject Surfaces en_US
dc.subject Vibrational Analysis
dc.subject.classification Chemistry, Physical en_US
dc.title Spectroscopy And Reactivity Of Silicon Surfaces en_US
dc.type Doctoral Dissertation en_US

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