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

Mark R. Pederson, Koblar A. Jackson, Warren E. Pickett

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

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 languageEnglish
Pages (from-to)3891-3899
Number of pages9
JournalPhysical Review B
Volume44
Issue number8
DOIs
StatePublished - 1991

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