Hydrogen adsorption on graphene and coronene: A van der Waals density functional study

Examensarbete för masterexamen

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dc.contributor.authorVarenius, Eskil
dc.contributor.departmentChalmers tekniska högskola / Institutionen för mikroteknologi och nanovetenskapsv
dc.contributor.departmentChalmers University of Technology / Department of Microtechnology and Nanoscienceen
dc.date.accessioned2019-07-03T12:46:03Z-
dc.date.available2019-07-03T12:46:03Z-
dc.date.issued2011
dc.identifier.urihttps://hdl.handle.net/20.500.12380/152983-
dc.description.abstractThis thesis investigates hydrogen adsorption on graphene and coronene within the framework of density functional theory. The new nonlocal van der Waals density functional (vdW-DF) method is used: the original version, vdW-DF1, and the new higher accuracy version, vdW-DF2. Hydrogen adsorption is studied in the context of formation of molecular hydrogen in interstellar space, a process thought to depend on hydrogen adsorbing on a graphitic surface. Calculations were done for hydrogen above coronene and graphene with both vdW-DF1 and vdW-DF2 to investigate how these functionals perform in the case of hydrogen adsorption on a graphitic surface. All calculations were performed with the software GPAW in a non-self consistent way based on underlying selfconsistent GGA (revPBE) calculations.The calculations performed in this thesis indicate that it is important to use a spin-polarised description of the physics to get accurate results for hydrogen adsorption on a graphitic surface.
dc.language.isoeng
dc.setspec.uppsokPhysicsChemistryMaths
dc.subjectEnergi
dc.subjectGrundläggande vetenskaper
dc.subjectMaterialvetenskap
dc.subjectFysik
dc.subjectAtom- och molekylfysik och optik
dc.subjectElektronstruktur
dc.subjectAstronomi, astrofysik och kosmologi
dc.subjectEnergy
dc.subjectBasic Sciences
dc.subjectMaterials Science
dc.subjectPhysical Sciences
dc.subjectAtom and Molecular Physics and Optics
dc.subjectElectronic structure
dc.subjectAstronomy, Astrophysics and Cosmology
dc.titleHydrogen adsorption on graphene and coronene: A van der Waals density functional study
dc.type.degreeExamensarbete för masterexamensv
dc.type.degreeMaster Thesisen
dc.type.uppsokH
Collection:Examensarbeten för masterexamen // Master Theses



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