A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, and Alexey A. Sokol, is discussed. Surfaces display a positive work function, such as the extra energy required for a free electron in the solid to go through the surface dipole layer to the vacuum. Surfaces are also behind the band bending phenomenon exhibited by semiconductors. Characterizing relaxation and reconstruction in oxide surfaces represents one of the most important and challenging aspects to understand their chemical reactivity.

Illas, F., Pacchioni, G. (2015). Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol. SURFACE SCIENCE, 642, 66-67 [10.1016/j.susc.2015.06.008].

Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol

PACCHIONI, GIANFRANCO
Ultimo
2015

Abstract

A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, and Alexey A. Sokol, is discussed. Surfaces display a positive work function, such as the extra energy required for a free electron in the solid to go through the surface dipole layer to the vacuum. Surfaces are also behind the band bending phenomenon exhibited by semiconductors. Characterizing relaxation and reconstruction in oxide surfaces represents one of the most important and challenging aspects to understand their chemical reactivity.
Articolo in rivista - Review Essay
Band bending; Density functional theory; Oxides; Work function; Surfaces and Interfaces; Condensed Matter Physics; Materials Chemistry2506 Metals and Alloys; Surfaces, Coatings and Films
English
2015
642
66
67
none
Illas, F., Pacchioni, G. (2015). Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol. SURFACE SCIENCE, 642, 66-67 [10.1016/j.susc.2015.06.008].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/111287
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