Experimental and theoretical NEXAFS/XPS study of the room-temperature adsorption of acetonitrile on Si(001)-2x1

Journal Article · Fri Apr 15 04:00:00 EDT 2005 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.71.165319· OSTI ID:20665146

Rangan, S; Bournel, F; Gallet, J -J; Kubsky, S; Le Guen, K; Dufour, G; Rochet, F; Sirotti, F; Carniato, S; Ilakovac, V ^[1]

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1. Laboratoire de Chimie Physique Matiere et Rayonnement, Universite Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France)

Combining synchrotron radiation N 1s x-ray photoemission and x-ray absorption spectroscopy to density functional theory calculations of electron transition energies and cross sections performed on silicon clusters, we have re-examined the issue of acetonitrile adsorption on single- and two-domain Si(001)-2x1 surfaces, taking into consideration the various adsorption models proposed in the recent theoretical works. It is shown that at 300 K and saturation coverage, the molecule is chemisorbed both under nondissociated and dissociated forms. The nondissociative adsorption mode results from a di-{sigma} bonding involving the cyano group. The use of a vicinal surface allows us to show that the side-on (a cycloadditionlike product on the Si dimer) is the majority species of di-{sigma} type. The datively bonded molecule (end-on) is not observed at 300 K. The molecule also dissociates on the surface, under the form of a cyanomethyl plus a silicon monohydride, a model which has not been so far proposed by theoretical works.

• OSTI ID: 20665146
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 16 Vol. 71; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION SPECTROSCOPY
ACETONITRILE
ADSORPTION
CHEMISORPTION
CROSS SECTIONS
DENSITY FUNCTIONAL METHOD
DISSOCIATION
FINE STRUCTURE
LAYERS
PHOTOEMISSION
SILICON
SYNCHROTRON RADIATION
TEMPERATURE RANGE 0273-0400 K
X RADIATION
X-RAY PHOTOELECTRON SPECTROSCOPY
X-RAY SPECTROSCOPY