Nucleation of diamond on {111} surfaces of cubic boron nitride by CVD

Abstract

Nucleation of diamond on hydrogenated {111} surfaces of c-BN cluster is investigated using the semiempirical molecular orbital method of AM1 approximation. The heat of formation (HOF) at the first stage of growth has been calculated as a function of the charge given to clusters. The binding energies between gases (H, CH, CH 2, CH 3, C, and C 2) and c-BN have been calculated using the values of HOF and the important gases in the nucleation have been studied based on the nucleation theory. The CH and CH 2 adsorbed on the {111}B surfaces exert positive influence on the nucleation by positive charges (+1 and +2), a pulsed positive charge (+1), and an alternating charge (+1 and −1) biased to the substrate. However, the abstractions of the H atoms from the {111}N surfaces are impeded because frontier orbitals of gases interact less effectively with frontier orbitals of the surface hydrogen atoms.