Theoretical study on misoriented diamond nucleations on Si (001) surface
The misoriented diamond nucleations directly on Si (001) surfaces were theoretically studied by means of molecular orbital PM3 theory and molecular mechanics/dynamics. Particular attention has been paid to the deposition of hydrocarbon species in the first two carbon layers during a step-by-step simulation. Four metastable configurations have been revealed and the orientations of the corresponding diamond grains are parallel to the Si(001) surface but with in-plane rotations of 20° and 30°, respectively, with respect to the <110> direction. We attribute these misoriented configurations of nucleation to the orgin of two satellite peaks at ca 20° and 30° of grain orientation distribution in experiment observed recently by us.