Abstract
Chemical reactions between gases (H, CH3 and CH2) and the hydrogenated (111) surface of diamond clusters during diamond growth are investigated using the semi-empirical molecular orbital method of AM1 approximation. The heat of formation at the first stage of growth has been calculated as a function of the charges given to clusters. Also, using the frontier orbital theory, chemical interactions or reactions have been analyzed based on the calculated electronic energy levels of fragments of clusters or radicals. The results explain that homoepitaxial nucleation on the diamond (111) surface proceeds easily by one of two processes, either under the influence of pulsed negative charge or alternating charge bias to the substrate.
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