Hydrogen adsorption on graphene and coronene: A van der Waals density functional study
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Typ
Examensarbete för masterexamen
Master Thesis
Master Thesis
Program
Publicerad
2011
Författare
Varenius, Eskil
Modellbyggare
Tidskriftstitel
ISSN
Volymtitel
Utgivare
Sammanfattning
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.
Beskrivning
Ämne/nyckelord
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