The structure of metal-oxide interfaces investigated by genetic algorithms

Examensarbete för masterexamen

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dc.contributor.authorPosada-Borbón, Alvaro
dc.contributor.departmentChalmers tekniska högskola / Institutionen för fysik (Chalmers)sv
dc.contributor.departmentChalmers University of Technology / Department of Physics (Chalmers)en
dc.description.abstractA 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.subjectGrundläggande vetenskaper
dc.subjectHållbar utveckling
dc.subjectInnovation och entreprenörskap (nyttiggörande)
dc.subjectAnnan naturvetenskap
dc.subjectMaterials Science
dc.subjectBasic Sciences
dc.subjectSustainable Development
dc.subjectInnovation & Entrepreneurship
dc.subjectOther Natural Sciences
dc.titleThe structure of metal-oxide interfaces investigated by genetic algorithms
dc.type.degreeExamensarbete för masterexamensv
dc.type.degreeMaster Thesisen
Collection:Examensarbeten för masterexamen // Master Theses

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