title: Ab initio studies on nanoscale friction between fluorinated diamond surfaces: effect of model size and level of theory.
abstract: Interactions between two fluorinated diamond surfaces placed in contact with each other were investigated with quantum chemical Hartree-Fock and Møller-Plesset perturbation theory and basis sets def-SV(P), def-TZVP, and 6-31G. Two models, C(6)H(6)F(3)-C(24)H(24)F(12) and C(13)H(16)F(6)-C(22)H(24)F(10), were used to examine how model size and level of theory affect the atomic-scale friction, especially the coefficient of friction. Also of interest was a comparison of the interaction energies of the two models with different stacking configurations. The averages of the calculated friction coefficients fell within the range of values 0.28-0.43.
authors.affiliation: Department of Chemistry, University of Joensuu, Post Office Box 111, FI-80101, Joensuu, Finland.
authors.forename: Raisa
authors.initials: R
authors.lastname: Neitola
authors.forename: Tapani A
authors.initials: TA
authors.lastname: Pakkanen