We present two test cases showing how electronic and optical spectroscopy techniques and their theoretical understanding by first principles can provide information on the strength of the adsorbate-substrate electronic interaction at interfaces. Results of electronic band structure calculations for two-dimensional silicon sheets (“silicene”) grown on silver are shown, pointing out that the interaction with the metal substrate is strong enough as to disrupt many of the exceptional properties computed for the free-standing material, or to mitigate the differences between various two-dimensional allotropes. The optical properties of silicon surface functionalized by nucleobase molecules are then discussed. Calculations predict that chemical sensitivity of spectra to molecular modifications can be overwhelmed by variations in the substrate response as induced by the adsorbates.

Spectroscopy of Adsorbates and the Role of Interfacial Interactions / G. Fratesi, E. Molteni, G. Onida - In: Toward a Science Campus in Milan : A Snapshot of Current Research at the Physics Department Aldo Pontremoli / [a cura di] P. Bortignon, G. Lodato, E. Meroni, M.G.A. Paris, L. Perini, A. Vicini. - [s.l] : Springer, 2018 Dec 08. - ISBN 9783030016289. - pp. 91-104 (( convegno CDIP tenutosi a Milano nel 2017 [10.1007/978-3-030-01629-6_9].

Spectroscopy of Adsorbates and the Role of Interfacial Interactions

G. Fratesi
Primo
;
E. Molteni
Secondo
;
G. Onida
Ultimo
2018-12-08

Abstract

We present two test cases showing how electronic and optical spectroscopy techniques and their theoretical understanding by first principles can provide information on the strength of the adsorbate-substrate electronic interaction at interfaces. Results of electronic band structure calculations for two-dimensional silicon sheets (“silicene”) grown on silver are shown, pointing out that the interaction with the metal substrate is strong enough as to disrupt many of the exceptional properties computed for the free-standing material, or to mitigate the differences between various two-dimensional allotropes. The optical properties of silicon surface functionalized by nucleobase molecules are then discussed. Calculations predict that chemical sensitivity of spectra to molecular modifications can be overwhelmed by variations in the substrate response as induced by the adsorbates.
Adsorption; Spectroscopy; First-principle simulations; DFT; Silicene Si surfaces
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: http://hdl.handle.net/2434/619496
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