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@ARTICLE{Kebede:848279,
      author       = {Kebede, Getachew G. and Mitev, Pavlin D. and Briels, Willem
                      and Hermansson, Kersti},
      title        = {{R}ed-shifting and blue-shifting {OH} groups on metal oxide
                      surfaces – towards a unified picture},
      journal      = {Physical chemistry, chemical physics},
      volume       = {20},
      number       = {18},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2018-03540},
      pages        = {12678 - 12687},
      year         = {2018},
      abstract     = {We analyse the OH vibrational signatures of 56 structurally
                      unique water molecules and 34 structurally unique hydroxide
                      ions in thin water films on MgO(001) and CaO(001), using
                      DFT-generated anharmonic potential energy surfaces. We find
                      that the OH stretching frequencies of intact water molecules
                      on the surface are always downshifted with respect to the
                      gas-phase species while the OH− groups are either
                      upshifted or downshifted. Despite these differences, the
                      main characteristics of the frequency shifts for all three
                      types of surface OH groups (OHw, OsH and OHf) can be
                      accounted for by one unified expression involving the in
                      situ electric field from the surrounding environment, and
                      the gas-phase molecular properties of the vibrating species
                      (H2O or OH−). The origin behind the different red- and
                      blueshift behaviour can be traced back to the fact that the
                      molecular dipole moment of a gas-phase water molecule
                      increases when an OH bond is stretched, but the opposite is
                      true for the hydroxide ion. We propose that familiarity with
                      the relations presented here will help surface scientists in
                      the interpretation of vibrational OH spectra for thin water
                      films on ionic crystal surfaces.},
      cin          = {ICS-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-3-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29697122},
      UT           = {WOS:000431825300035},
      doi          = {10.1039/C8CP00741A},
      url          = {https://juser.fz-juelich.de/record/848279},
}