Phenolic polymer-surface interactions from ab initio computations

摘要

Test calculations show that the diamond surface binding energy of C _(13)H _(11)O _2, the simplest model for phenolic, is virtually the same as that of C_6H_5. Using the C 6H 5 model, we compare the binding to a diamond surface, a graphene sheet, a (10, 0) nanotube, and a silica surface. The binding energy is more than 5eV for the silica and 2.85eV for the diamond surface. As expected, the binding energy of a second molecule at a site adjacent to the first molecule is larger than the first binding energy for the graphene sheet and the carbon nanotube, since the first C _6H _5 bond breaks a bond and the second molecule bonds to the unpaired electron created by adding the first molecule. For all of the systems, adding a C _2 unit between the surface and the C _6H _5 group increases the binding by at least 0.51eV and up to 2.3eV. Part of this increase is due to the intrinsically stronger bonding for the sp hybridization and part due to a decrease in the surface-C _6H _5 repulsion.