Pyridine on Si(001)-(2 x 1): Density functional theory simulations compared with spectroscopic measurements

R. Coustel , S. Carniato (1) , F. Rochet , N. Witkowski (2)

1 LCPMR - Laboratoire de Chimie Physique - Matière et Rayonnement
2 INSP - Institut des Nanosciences de Paris

The adsorption of pyridine at 200 and 300 K on single-domain Si(100)-2 x 1 surfaces at saturation coverage was investigated by means of x-ray photoelectron spectroscopy and angular-dependent near-edge x-ray adsorption fine-structure spectroscopy (NEXAFS). Spectroscopic results are compared with density functional theory calculations. The N 1(s) NEXAFS spectroscopic signatures of three chemical moieties (dative bond, C-C=N-C and Si-N sp(3)) are identified. At 200 K all surface products present Si-N bonds (dative bond and Si-N sp(3)), while at 300 K, C-C= N-C moiety is also detected probing minor species without a Si-N bond. At both temperatures the coexistence of these various species are dominated by 1,4-di-sigma butterflies (Si-N sp(3)).

Domaines: Matière Condensée [cond-mat]

R. Coustel, S. Carniato, F. Rochet, N. Witkowski. Pyridine on Si(001)-(2 x 1): Density functional theory simulations compared with spectroscopic measurements. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 85 (3), pp.035323. ⟨10.1103/PhysRevB.85.035323⟩. ⟨hal-01239012⟩