The reaction behavior of species that may affect the growth of ultrananocrystalline and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of, H, and H 2 on clean and hydrogenated diamond (100)2 T 1 and (111)1 T 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.