@article{WirthSchachtSaalfranketal.2016,
  author    = {Wirth, Jonas and Schacht, Julia and Saalfrank, Peter and Paulus, Beate},
  title     = {Fluorination of the Hydroxylated alpha-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study},
  series = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  volume    = {120},
  journal   = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1932-7447},
  doi       = {10.1021/acs.jpcc.5b10975},
  pages     = {9713 -- 9718},
  year      = {2016},
  abstract  = {Fluorination of the hydroxylated alpha-Al2O3 (0001) surface is studied using periodic density functional theory calculations. On the basis of a hypothetical reaction substituting surface hydroxyl groups with fluorine atoms, we find surface fluorination to be strongly exergonic but kinetically hindered. Fluorinated surface areas turn out to be rather hydrophobic as compared to hydroxylated areas, suggesting fluorination as a potential route for tuning oxide surface properties such as hydrophilicity.},
  language  = {en}
}