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

Examensarbete för masterexamen

Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12380/152983
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Type: Examensarbete för masterexamen
Master Thesis
Title: Hydrogen adsorption on graphene and coronene: A van der Waals density functional study
Authors: Varenius, Eskil
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.
Keywords: Energi;Grundläggande vetenskaper;Materialvetenskap;Fysik;Atom- och molekylfysik och optik;Elektronstruktur;Astronomi, astrofysik och kosmologi;Energy;Basic Sciences;Materials Science;Physical Sciences;Atom and Molecular Physics and Optics;Electronic structure;Astronomy, Astrophysics and Cosmology
Issue Date: 2011
Publisher: Chalmers tekniska högskola / Institutionen för mikroteknologi och nanovetenskap
Chalmers University of Technology / Department of Microtechnology and Nanoscience
URI: https://hdl.handle.net/20.500.12380/152983
Collection:Examensarbeten för masterexamen // Master Theses



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