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Energetic Ground State Calculations, Electronic Band Structure at Surfaces

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Springer Handbook of Surface Science

Part of the book series: Springer Handbooks ((SHB))

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Abstract

Ground-state properties and electronic band structures at surfaces are a very important field of research in surface science not only for catalysis, but more recently for organic electronics where several sensitive experimental techniques have been developed. Nowadays, a joint theoretical and experimental effort based on exceptionally improved computer power/algorithms and experimental advances is successful in describing adsorption sites, geometry, reconstruction, and many-body properties. In the first section, we focus on density functional theory (DFT) including its historical improvements: generalized gradient approximation, self-interaction correction, hybrid functionals (orbital-dependent functional), and phenomenological treatments of van der Waals (vdW) interaction. After examining the methods to compute band structures, we present organic classes of molecules. Polycyclic aromatic hydrocarbons have attracted significant interest for organic electronic devices, and are presented through examples of pentacene on silicon, noble metals, and aluminum. Charge rearrangement/dipoles/spin distributions induced by adsorption complete this chapter.

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Authors and Affiliations

  1. Dept. of Materials Science, University of Milano-Bicocca, Milano, Italy

    Gian Paolo Brivio

  2. Physics Department, University of Milano, Milano, Italy

    Guido Fratesi

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  1. Gian Paolo Brivio
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  1. Dipt. di Fisica, Università di Genova, Genova, Italy

    Mario Rocca

  2. Department of Physics, University of Central Florida, Orlando, FL, USA

    Talat S. Rahman

  3. Dipt. di Fisica, Università di Genova and IMEM-CNR Unità di Genova, Genova, Italy

    Luca Vattuone

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Brivio, G.P., Fratesi, G. (2020). Energetic Ground State Calculations, Electronic Band Structure at Surfaces. In: Rocca, M., Rahman, T.S., Vattuone, L. (eds) Springer Handbook of Surface Science. Springer Handbooks. Springer, Cham. https://doi.org/10.1007/978-3-030-46906-1_16

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