Temperature effects in the vibrational spectra of self-assembled monolayers

  • chair:

    Forster-Tonigold, K. / Stammer, X. / Wöll, C. / Groß, A. (2013)
  • place:

    Physical Review Letters (2013)
  • Date: 2013

  • Forster-Tonigold, K. / Stammer, X. / Wöll, C. / Groß, A. (2013): „Temperature effects in the vibrational spectra of self-assembled monolayers“. In: Physical Review Letters (2013)

Abstract

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The vibrational spectrum of a thiolate-based self-assembled monolayer fabricated by adsorption of benzylmercaptan on an Au(111) substrate was studied using a combined experimental and theoretical approach employing infrared reflection absorption spectroscopy and density functional theory. The vibrational spectra were derived both using a finite diffences approach and from ab initio molecular dynamics simulations at various temperatures. In addition, the possibility of adsorbate-induced reconstructions of the Au(111) substrate has been taken into account. It turns out that the measured spectra can only be understood by taking finite temperatures into account.