Hydrogen adsorption on graphene and coronene: A van der Waals density functional study
dc.contributor.author | Varenius, Eskil | |
dc.contributor.department | Chalmers tekniska högskola / Institutionen för mikroteknologi och nanovetenskap | sv |
dc.contributor.department | Chalmers University of Technology / Department of Microtechnology and Nanoscience | en |
dc.date.accessioned | 2019-07-03T12:46:03Z | |
dc.date.available | 2019-07-03T12:46:03Z | |
dc.date.issued | 2011 | |
dc.description.abstract | This 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.identifier.uri | https://hdl.handle.net/20.500.12380/152983 | |
dc.language.iso | eng | |
dc.setspec.uppsok | PhysicsChemistryMaths | |
dc.subject | Energi | |
dc.subject | Grundläggande vetenskaper | |
dc.subject | Materialvetenskap | |
dc.subject | Fysik | |
dc.subject | Atom- och molekylfysik och optik | |
dc.subject | Elektronstruktur | |
dc.subject | Astronomi, astrofysik och kosmologi | |
dc.subject | Energy | |
dc.subject | Basic Sciences | |
dc.subject | Materials Science | |
dc.subject | Physical Sciences | |
dc.subject | Atom and Molecular Physics and Optics | |
dc.subject | Electronic structure | |
dc.subject | Astronomy, Astrophysics and Cosmology | |
dc.title | Hydrogen adsorption on graphene and coronene: A van der Waals density functional study | |
dc.type.degree | Examensarbete för masterexamen | sv |
dc.type.degree | Master Thesis | en |
dc.type.uppsok | H |
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