Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

► In the current Letter, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. ► We calculate the enthalpies of formation involving organic reactants using the B3LYP, BMK, and B98 hybrid functionals within the Gaussian03 program. ► We conclude that the BMK functional performs best for the selected organic molecules. ► Insights for the way in which various chemical species influence surface polymerization.