Adsorption of naphthalene on a Si(1 0 0)-2 × 1 surface investigated by infrared spectroscopy

Koshi Okamura, Hisao Ishii, Yasuo Kimura, Michio Niwano

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)45-55
Number of pages11
JournalSurface Science
Issue number1-3
Publication statusPublished - 2005 Feb 10
Externally publishedYes


  • Aromatics
  • Chemisorption
  • Density functional calculations
  • Infrared absorption
  • Low index single crystal surfaces
  • Silicon

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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