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Theoretical study on misoriented diamond nucleations on Si (001) surface

: Zhang, R.Q.; Zhang, W.J.; Sun, C.; Jiang, X.; Lee, S.-T.


Diamond and Related Materials 8 (1999), pp.1418-1422
ISSN: 0925-9635
Journal Article
Fraunhofer IST ()
diamond film; grain misorientation; molecular orbital theory; nucleation

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.