Defects and alloying in semiconductors: computational studies of clusters and surfaces
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This thesis addresses two main systems that are important in the lore of energy efficient nanomaterials, titanium dioxide and group IV alloy nanoclusters. Titanium dioxide, widely used in heterogeneous catalysis, photocatalysis, solar cells, or gas sensors, has become the prototype material for studying the reactivity of metal-oxide surfaces. Defects such as oxygen vacancies are always present on rutile surfaces and, depending on their coverage and spatial distribution, can strongly influence the reactivity of the surface. The interactions between vacancies determine their spatial distribution ...