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Aarons, Jolyon Density functional theory applied to metallic nanoparticles. University of Southampton , Doctoral Thesis , pp. This thesis will focus on DFT for calculations of large metallic nanoparticles. It will show new algorithms that were developed for reduced scaling DFT methods for metals; the testing, verification and design of new descriptors for predicting the catalytic activity of metallic nanoparticles; application of large-scale DFT calculations to model nanoparticle sequences to show size and oxygen adsorption coverage trends, and finally the application of these techniques and knowledge to perform a study of oxygen adsorption on real-world, experimentally determined platinum nanoparticles in collaboration with the Nellist group at Oxford materials. We demonstrate convergence to the infinite slab limit for single oxygen adsorption in chapter 4 and correlate adsorption strength against popular descriptors for catalytic activity, such as the d-band centre approach. This approach is possible because of work which will be described in chapter 3 to implement angular momentum projected density of states calculations in ONETEP.
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The Library holds doctorate level e. PhD theses submitted to this University and these are listed on the library's online catalogue WebCat. Some theses are available in full-text on ePrints Soton. Increasingly theses are being made freely available online, so it is worth searching the Internet if you are looking for a specific thesis. It is also possible to request ILLs from overseas institutions but this can take many weeks and requests may be refused. Also note that requesting items from overseas can be very costly to the Library and, therefore, we ask that non-essential requests are avoided.
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