Zhang, R.Q.R.Q.ZhangZhang, W.J.W.J.ZhangSun, C.C.SunJiang, X.X.JiangLee, S.-T.S.-T.Lee2022-03-032022-03-031999https://publica.fraunhofer.de/handle/publica/19534010.1016/S0925-9635(99)00058-8The 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.endiamond filmgrain misorientationmolecular orbital theorynucleation667553journal article