Titelaufnahme

Titel
Advanced tight-binding descriptions of graphene / von Rafael Reiter
VerfasserReiter, Rafael
Begutachter / BegutachterinBurgdörfer, Joachim ; Libisch, Florian
Erschienen2014
Umfang73 S. : Ill., graph. Darst.
HochschulschriftWien, Techn. Univ., Dipl.-Arb., 2014
SpracheEnglisch
DokumenttypDiplomarbeit
Schlagwörter (DE)Graphene / Tight-Binding
Schlagwörter (EN)Graphene / T ight-Binding
URNurn:nbn:at:at-ubtuw:1-71155 Persistent Identifier (URN)
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 Das Werk ist frei verfügbar
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Advanced tight-binding descriptions of graphene [4.3 mb]
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Zusammenfassung (Englisch)

Quantitatively accurate tight-binding parameters can be created from DFT band structures using Maximally Localized Wannier Functions, faster and for more complex materials than with fitting procedures. We propose a tight-binding parameter building block system for graphene that encapsulates defects like edges and missing atoms for reuse in bigger structures. We illustrate the concept for graphene nanoribbons. Towards a tight-binding description of the graphene-Ni interface, we show that Wannier orbitals can accurately reproduce the complicated band structure of a graphene-Ni slab. Additionally, we explore methods to extract tight-binding parameters from high-level quantum chemistry calculations and calculate Hartree-Fock expectation values of natural orbitals of acenes.