Molecular Dynamics Simulations of Reactions between Molecules: High-Energy Particle Bombardment of Organic Films

Ramona S. Taylor, Barbara Jane Garrison

Research output: Contribution to journalArticle

50 Scopus citations

Abstract

The high-energy particle bombardment of a molecular film adsorbed upon a metal substrate has been investigated via molecular dynamics computer simulations with an empirical many-body potential energy function constructed for studying reactive dynamics. The specific system modeled is the bombardment of an ethylidyne (C2H3) overlayer adsorbed on Pt{lll} by a 500-eV Ar atom beam. Approximately 80% of the ejected hydrocarbon species originate from a single C2H3 adsorbate, while the others result from reactions between two C2H3 adsorbates. A study of the internal energies of all of the ejected hydrocarbon aggregates reveals that those originating from a single C2H3 adsorbate are generally stable to any further fragmentation or rearrangement. Examples of commnn ejection mechanisms for species which originate from a single adsorbate, such as CH3, C2H3, or HCCH, and those which originate from moee than one adsorbate, such as CH4, are given.

Original languageEnglish (US)
Pages (from-to)1220-1228
Number of pages9
JournalLangmuir
Volume11
Issue number4
DOIs
StatePublished - Apr 1 1995

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

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