Local-density-approximation-based simulations of hydrocarbon interactions with applications to diamond chemical vapor deposition
- 15 August 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 44 (8) , 3891-3899
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.Keywords
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