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Quantum mechanical and hybrid quantum mechanical/molecular mechanical (QM/MM) cluster models have been used to investigate possible reaction mechanisms whereby gas phase NHx (x = 0-2), CNHx (x = 0, 1) and OH radicals can add to, and incorporate in, a C-C dimer bond on the C(100):H 21 diamond surface during chemical vapor deposition from microwave activated C/H containing gas mixtures containing trace amounts of added N or O. Three N incorporation routes are identified, initiated by N, NH and CN(H) addition to a surface radical site, whereas only OH addition was considered as the precursor to O incorporation. Each is shown to proceed via a ring-opening/ring-closing reaction mechanism analogous to that identified previously for the case of CH3 addition (and CH2 incorporation) in diamond growth from a pure C/H plasma. Based on the relative abundances of N atoms and NH radicals close to the growing diamond surface, the former is identified as the more probable carrier of the N atoms appearing in CVD grown diamond, but fast H-shifting reactions post-addition encourage the view that NH is the more probable migrating and incorporating species. CN radical addition is deemed less probable, but remains an intriguing prospect since, if the ring-closed structure is reached, this mechanism has the effect of adding two heavy atoms, with the N atom sitting above the current growth layer and thus offering a potential nucleation site for next-layer growth.
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Diamond. A crystalline form of carbon that occurs as hard, colorless or tinted isomeric crystals. It is used as a precious stone, for cutting glass, and as bearings for delicate mechanisms. (From Grant & Hackh's Chemical Dictionary, 5th ed)
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