View Item 
        •   Utrecht University Student Theses Repository Home
        • UU Theses Repository
        • Theses
        • View Item
        •   Utrecht University Student Theses Repository Home
        • UU Theses Repository
        • Theses
        • View Item
        JavaScript is disabled for your browser. Some features of this site may not work without it.

        Browse

        All of UU Student Theses RepositoryBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

        Density functional theory calculations on the migration of a boron atom adsorbed on a hexagonal boron nitride sheet.

        Thumbnail
        View/Open
        bonzverslag_Gijs_Buist.pdf (838.0Kb)
        Publication date
        2016
        Author
        Buist, G.
        Metadata
        Show full item record
        Summary
        DFT calculations were preformed on a single-layer hexagonal boron nitride nanosheet (BNNS) with a boron adatom. Different adsorption sites for the B adatom were investigated and an adsorption site on a B-N bridge site was found to have the highest binding energy. Based on the found adsorption sites a diffusion pathway was found consisting of two hops that would allow the B adatom to move between unit cells. This path was investigated with selective dynamics and the nudged elastic band (NEB) method. The energy barriers of the resulting path turned out to be sufficiently low to allow the B adatom to diffuse throughout the BNNS at room temperature.
        URI
        https://studenttheses.uu.nl/handle/20.500.12932/21910
        Collections
        • Theses
        Utrecht university logo