Electron energy loss spectra of the Si(100) and Si(100):O surfaces are investigated using ab initio methods based on density functional theory. Computed spectra for the clean surface are found to be in good agreement with published experimental data, providing further confirmation that reconstructions of higher order than (2 1) are present on Si(100). The origins of the main spectral structures are analyzed and their relation to the surface bandstructure is illustrated. Oxygen adsorption on the surface dimers is found to cause strong modifications to the calculated spectra, thereby partially explaining the results of surface differential reflectivity experiments.

Oxidation of dimers at the Si(100) surface studied by first-principles simulation of high-resolution EELS / L. Caramella, C. Hogan, G. Onida, R. Del Sole. - In: PHYSICA STATUS SOLIDI B-BASIC RESEARCH. - ISSN 0370-1972. - 247:8(2010 Jun 14), pp. 1946-1950. ((Intervento presentato al 8. convegno Optics of surfaces and interfaces tenutosi a Ischia, Italia nel 2009 [10.1002/pssb.200983952].

Oxidation of dimers at the Si(100) surface studied by first-principles simulation of high-resolution EELS

L. Caramella
Primo
;
G. Onida
Penultimo
;
2010

Abstract

Electron energy loss spectra of the Si(100) and Si(100):O surfaces are investigated using ab initio methods based on density functional theory. Computed spectra for the clean surface are found to be in good agreement with published experimental data, providing further confirmation that reconstructions of higher order than (2 1) are present on Si(100). The origins of the main spectral structures are analyzed and their relation to the surface bandstructure is illustrated. Oxygen adsorption on the surface dimers is found to cause strong modifications to the calculated spectra, thereby partially explaining the results of surface differential reflectivity experiments.
Settore FIS/03 - Fisica della Materia
14-giu-2010
ETSF
CNR
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/144665
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