Abstract
Structural parameters and energy have been calculated for C1-3 and C9 clusters using density functional theory through the deMon program. The C1-3 clusters were fully optimized using deMon; different basis sets were tested in order to choose the suitable one to be used in the C9 clusters. In the case of C2 the results were compared with experimental values. DZVP2 basis was selected because it always gave the closest value to the experimental data. The C9 carbon clusters were designed in relation to C(100) diamond surface. The energies of the nonrelaxed and relaxed surfaces with and without hydrogen were calculated. In the same way CH3-relaxed and CH2-relaxed species were calculated. The diamond growth mechanism proposed in the literature was evaluated by an energy analysis. The C(SINGLE BOND)CH3 distance is reported. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 867–875, 1997
