Surface structures of NaF and Na 2SO 4 aqueous solutions: Specific effects of hard ions on surface vibrational spectra

Takako Imamura, Yuri Mizukoshi, Tatsuya Ishiyama, Akihiro Morita

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


We elucidated surface structure and sum frequency generation (SFG) spectra of aqueous NaF and Na 2SO 4 solutions by molecular dynamics (MD) simulation. These electrolyte solutions contain hard ions, and their surfaces are considered to be void of ion species. Nevertheless, the two solutions have shown remarkably different SFG spectra, implying different surface structure. The present MD analysis confirmed that all the ionic species are repelled from the surface, though their experimental SFG spectra are well reproduced. The difference in their surface structure is observed in the subsurface region, where slight charge separation occurs in the Na 2SO 4 solution. The perturbation in the SFG spectra is not attributed to the topmost layer but to the water orientation in a fairly deep region of the surface.

Original languageEnglish
Pages (from-to)11082-11090
Number of pages9
JournalJournal of Physical Chemistry C
Issue number20
Publication statusPublished - 2012 May 24

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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