TY - JOUR
T1 - Adsorption of naphthalene on a Si(1 0 0)-2 × 1 surface investigated by infrared spectroscopy
AU - Okamura, Koshi
AU - Ishii, Hisao
AU - Kimura, Yasuo
AU - Niwano, Michio
N1 - Funding Information:
Part of this work was supported by Grants-in-Aid for Scientific Research (Nos. 15350075 and 14205007) and Creative Scientific Research (No.14GS0213) from the Ministry of Education, Culture, Sports, Science and Technology of Japan. The authors wish to thank Dr. M. Saito from the Institute of Industrial Science, University of Tokyo, for his assistance with the frequency calculations.
PY - 2005/2/10
Y1 - 2005/2/10
N2 - The adsorption of naphthalene molecules on a Si(1 0 0)-2 × 1 surface at room temperature is investigated using infrared reflection absorption spectroscopy in the multiple internal reflection geometry (MIR-IRAS). To determine the adsorption configurations on the surface in detail, IRAS spectra in the C-H stretching vibration region are analyzed in comparison with frequency calculations based on a density functional theory method (DFT). As a result, naphthalene molecules adsorb on the surface in different manners depending on the surface coverage of the molecule. At low coverage, a single configuration is favored, in which the 1,4,5,8 carbon atoms of the molecule are bound to the dangling bonds of two adjacent Si dimers to form Si-C σ bonds. At high coverage, it adsorbs in several different configurations. This exposure-dependence is discussed in relation to intermolecular interaction on the basis of the calculations for models in which two naphthalene molecules adsorb on a Si cluster.
AB - The adsorption of naphthalene molecules on a Si(1 0 0)-2 × 1 surface at room temperature is investigated using infrared reflection absorption spectroscopy in the multiple internal reflection geometry (MIR-IRAS). To determine the adsorption configurations on the surface in detail, IRAS spectra in the C-H stretching vibration region are analyzed in comparison with frequency calculations based on a density functional theory method (DFT). As a result, naphthalene molecules adsorb on the surface in different manners depending on the surface coverage of the molecule. At low coverage, a single configuration is favored, in which the 1,4,5,8 carbon atoms of the molecule are bound to the dangling bonds of two adjacent Si dimers to form Si-C σ bonds. At high coverage, it adsorbs in several different configurations. This exposure-dependence is discussed in relation to intermolecular interaction on the basis of the calculations for models in which two naphthalene molecules adsorb on a Si cluster.
KW - Aromatics
KW - Chemisorption
KW - Density functional calculations
KW - Infrared absorption
KW - Low index single crystal surfaces
KW - Silicon
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U2 - 10.1016/j.susc.2004.11.040
DO - 10.1016/j.susc.2004.11.040
M3 - Article
AN - SCOPUS:12444253956
VL - 576
SP - 45
EP - 55
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1-3
ER -