Migration behaviour of carbon atoms on clean diamond (001) surface: A first principle study

The adsorption and migration energies of a single carbon atom and the configuration evolution energies of two carbon atoms on a clean diamond (0 01) surface were calculated using the first principle method based on density functional theory to investigate the formation of ultra-nanocrystalline diamond (UNCD) film. The activation energy of a single atom diffusing along a dimer row is 1.96 eV, which is almost the same as that of a CH2 migrating along a dimer row under hydrogen-rich conditions. However, the activation energy of a single atom diffusing along a dimer chain is 2.66 eV, which is approximately 1.55 times greater than that of a CH2 migrating along a dimer chain in a hydrogen-rich environment. The configuration evolution of the two carbon atoms is almost impossible at common diamond film deposition temperatures (700-900 degrees C) because the activation energies reach 4.46 or 5.90 eV. Therefore, the high-energy barrier could result in insufficient migration of adatoms, leading to the formation of amorphous in UNCD films in hydrogen-poor CVD environment. (C) 2015 Elsevier B.V. All rights reserved.