The structure of metal-oxide interfaces investigated by genetic algorithms

Examensarbete för masterexamen

Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12380/239149
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Type: Examensarbete för masterexamen
Master Thesis
Title: The structure of metal-oxide interfaces investigated by genetic algorithms
Authors: Posada-Borbón, Alvaro
Abstract: A global optimization study of oxide-supported metallic nanoparticles was carried out. Cu55 supported on SiO2(0001), TiO2(110) and ZnO(0001) substrates were used as model systems to investigate the preferred metal/oxide interface structure and conformation. The charge optimized many-body (COMB) potentials, coupled to genetic algorithm (GA) searches, were utilized to determine the structural motif of the supported nanoparticle. A second GA optimization was made to study the formation of mixed oxides between the particle and the support. Finally, the effect of oxygen vacancies and oxygen excess at the metal/oxide interface was investigated following the same framework as before. DFT re-optimization of the neutral Cu55- ZnO lower energy structures, for both the mixed and ideal interfaces, was performed.
Keywords: Materialvetenskap;Grundläggande vetenskaper;Hållbar utveckling;Innovation och entreprenörskap (nyttiggörande);Annan naturvetenskap;Materials Science;Basic Sciences;Sustainable Development;Innovation & Entrepreneurship;Other Natural Sciences
Issue Date: 2016
Publisher: Chalmers tekniska högskola / Institutionen för fysik (Chalmers)
Chalmers University of Technology / Department of Physics (Chalmers)
URI: https://hdl.handle.net/20.500.12380/239149
Collection:Examensarbeten för masterexamen // Master Theses



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