Abstract
A theoretical model of DC-glow discharge promoted diamond nucleation is suggested based on a semiempirical quantum chemical study of carbon clusters consisting of a few atoms. Under the standard thermodynamic conditions, the formation of planar aromatic and polyaromatic structures is energetically favorable. The influence of the DC-glow discharge is modeled through a shift in the substrate surface potential which, in turn, determines a shift in the valence state ionization potential (VSIP) of atoms adsorbed on the surface. When changes in VSIP exceed 4 eV, the π-interaction of 2p-orbitals of carbon is suppressed. This effect causes the stabilization of tetrahedral, twined and icosahedral structures over the aromatic ones for small carbon clusters. This effect becomes more pronounced as the cluster size increases. These structures are consider to be precursor for diamond growth under chemical vapor deposition (CVD) conditions.
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