CH2 group migration between the H-terminated 2×1 reconstructed {100} and {111} surfaces of diamond

Abstract

AbstractVarious possible routes for the migration of a CH2 group between the H-terminated 2×1 reconstructed {100} surface and the H-terminated {111} surface of diamond have been explored using a hybrid quantum mechanical/molecular mechanical method. The calculated energies suggest that movement of such surface bound species across step edges should be a facile process under typical diamond growth conditions, and that such migrations are significant contributors to the observed morphologies of diamond grown by chemical vapor deposition methods.