Abstract
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.
Original language | English |
---|---|
Pages (from-to) | 3891-3899 |
Number of pages | 9 |
Journal | Physical Review B |
Volume | 44 |
Issue number | 8 |
DOIs | |
State | Published - 1991 |