The structure of metal-oxide interfaces investigated by genetic algorithms
dc.contributor.author | Posada-Borbón, Alvaro | |
dc.contributor.department | Chalmers tekniska högskola / Institutionen för fysik (Chalmers) | sv |
dc.contributor.department | Chalmers University of Technology / Department of Physics (Chalmers) | en |
dc.date.accessioned | 2019-07-03T14:16:31Z | |
dc.date.available | 2019-07-03T14:16:31Z | |
dc.date.issued | 2016 | |
dc.description.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. | |
dc.identifier.uri | https://hdl.handle.net/20.500.12380/239149 | |
dc.language.iso | eng | |
dc.setspec.uppsok | PhysicsChemistryMaths | |
dc.subject | Materialvetenskap | |
dc.subject | Grundläggande vetenskaper | |
dc.subject | Hållbar utveckling | |
dc.subject | Innovation och entreprenörskap (nyttiggörande) | |
dc.subject | Annan naturvetenskap | |
dc.subject | Materials Science | |
dc.subject | Basic Sciences | |
dc.subject | Sustainable Development | |
dc.subject | Innovation & Entrepreneurship | |
dc.subject | Other Natural Sciences | |
dc.title | The structure of metal-oxide interfaces investigated by genetic algorithms | |
dc.type.degree | Examensarbete för masterexamen | sv |
dc.type.degree | Master Thesis | en |
dc.type.uppsok | H | |
local.programme | Applied physics (MPAPP), MSc |
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