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.

Energetic Ground State Calculations, Electronic Band Structure at Surfaces / G. Paolo Brivio, G. Fratesi (SPRINGER HANDBOOKS). - In: Springer Handbook of Surface Science / [a cura di] M. Rocca, T.S. Rahman, L. Vattuone. - Prima edizione. - [s.l] : Springer, 2020. - ISBN 9783030469047. - pp. 471-498 [10.1007/978-3-030-46906-1_16]

Energetic Ground State Calculations, Electronic Band Structure at Surfaces

G. Fratesi
2020

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.
ab initio methods for surface adsorption; two-dimensional methods of calculation; density functional theory (DFT); electronic structure: chemisorption, physisorption, adsorption of organic molecule; ground state properties of adsorbates
Settore FIS/03 - Fisica della Materia
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/808623
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