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.date.accessioned2019-07-03T14:16:31Z-
dc.date.available2019-07-03T14:16:31Z-
dc.date.issued2016
dc.identifier.urihttps://hdl.handle.net/20.500.12380/239149-
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.language.isoeng
dc.setspec.uppsokPhysicsChemistryMaths
dc.subjectMaterialvetenskap
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
dc.type.uppsokH
Collection:Examensarbeten för masterexamen // Master Theses



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