Intermolecular potentials for simulations of collisions of SiNCS + and (CH 3) 2SiNCS + ions with fluorinated self-assembled monolayers

Juan José Nogueira, Antonio Sánchez-Coronilla, Jorge M.C. Marques, William L. Hase, Emilio Martínez-Núñez, Saulo A. Vázquez

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Analytical potential energy functions were developed for interactions of SiNCS + and (CH 3) 2SiNCS + ions with perfluorinated self-assembled monolayer (F-SAM) surfaces. Two model compounds were used to represent an F-SAM: CF 4 and nine chains of perfluorobutane forming a miniSAM structure. Density functional theory plus dispersion (DFT-D) calculations were carried out to compute intermolecular potential energy curves (IPECs) for these systems. The applied DFT-D method (specifically, B97-D) was successfully tested against high-level wavefunction calculations performed on the smallest system investigated. The IPECs calculated at the B97-D level were fitted to analytical potentials of the Buckingham type. The calculations show that the parameters obtained from the fits involving CF 4 are transferable to the miniSAM system, provided the fittings are conducted with caution, thus corroborating that CF 4 is a good model for parameterizing intermolecular potentials for interactions of gases with F-SAM surfaces.

Original languageEnglish
Pages (from-to)193-204
Number of pages12
JournalChemical Physics
StatePublished - May 3 2012


  • Analytical potentials
  • Density functional theory plus dispersion (DFT-D)
  • Intermolecular potential energy curves
  • Perfluorinated self-assembled monolayer
  • Silyl ions


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