Local-density-approximation-based simulations of hydrocarbon interactions with applications to diamond chemical vapor deposition

Our automated all-electron local-orbital-based cluster computer codes have been used to study a variety of hydrocarbon interactions providing an atomistic understanding of some processes occurring during diamond chemical vapor deposition. Static and quasidynamical local-spin-density-approximation-based simulations have been used to generate a database of hydrocarbon bond lengths and cohesive energies. In addition, we have calculated adsorbate cohesive energies and studied the effects of steric interference between neighboring adsorbates.