Molecular dynamics simulations of keV particle bombardment. Correlation of intact molecular ejection with adsorbate size

Ramona S. Taylor, Barbara Jane Garrison

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Molecular dynamics simulations employing a reactive many-body potential of the keV particle bombardment of small hydrocarbon molecules adsorbed on a metal surface have been performed. The simulations predict the occurrence of considerable lateral motion of particles in the region right above the surface. For adsorbates such as CHx, dominant ejected species are an H atom or the intact adsorbate as there are only two unique bonds to sever. Molecules that extend further above the surfaces are exposed to more collisions from laterally moving particles and consequently there is more fragmentation and the dominant ejected species is usually not the original adsorbate.

Original languageEnglish (US)
Pages (from-to)495-500
Number of pages6
JournalChemical Physics Letters
Volume230
Issue number6
DOIs
StatePublished - Dec 9 1994

Fingerprint

Adsorbates
ejection
Molecular dynamics
bombardment
molecular dynamics
Computer simulation
Molecules
simulation
Hydrocarbons
metal surfaces
molecules
fragmentation
hydrocarbons
Metals
occurrences
Atoms
collisions
atoms

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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Molecular dynamics simulations of keV particle bombardment. Correlation of intact molecular ejection with adsorbate size. / Taylor, Ramona S.; Garrison, Barbara Jane.

In: Chemical Physics Letters, Vol. 230, No. 6, 09.12.1994, p. 495-500.

Research output: Contribution to journalArticle

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AB - Molecular dynamics simulations employing a reactive many-body potential of the keV particle bombardment of small hydrocarbon molecules adsorbed on a metal surface have been performed. The simulations predict the occurrence of considerable lateral motion of particles in the region right above the surface. For adsorbates such as CHx, dominant ejected species are an H atom or the intact adsorbate as there are only two unique bonds to sever. Molecules that extend further above the surfaces are exposed to more collisions from laterally moving particles and consequently there is more fragmentation and the dominant ejected species is usually not the original adsorbate.

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