Calculations of energy barriers to CVD diamond growth

The growth of thin diamond films by chemical vapor deposition currently in a painfully slow process with highly variable results depending on many experimental parameters. By computer modeling of processes at diamond surfaces using a local density functional cluster method, we have found substantial energy barriers (4 - 6 eV) to growth. Overall, the reactions are strongly exothermic though, thus making them irreversible. The results presented here focus on the addition of methyl radicals and acetylene molecules to {100} 2 X 1 reconstructed surfaces. We propose two possible diamond growth mechanisms in which the relatively weak reconstruction bonds have a crucial role