Theoretical studies of hyperthermal O( 3P) collisions with hydrocarbon self-assembled monolayers

Diego Troya, George C. Schatz

Research output: Contribution to journalArticlepeer-review

80 Citations (Scopus)


A dynamics study of inelastic and reactive scattering processes in collisions of hyperthermal (5 eV) O( 3P) atoms with a hydrocarbon self-assembled monolayer (SAM) was analyzed. Molecular dynamics simulations were carried out using a quantum mechanics/molecular mechanics (QM/MM) interaction potential. It was shown that C-C breakage mechanism provides a pathway for significant surface mass loss in single reactive events whereas the O addition-H elimination channel leads to surface oxidation. To gain insight on polymer erosion in low Earth orbit conditions and on fundamentals of inelastic and reactive hyperthermal gas-surface interactions, reaction probabilities, product energy and angular distributions were examined.

Original languageEnglish
Pages (from-to)7696-7707
Number of pages12
JournalJournal of Chemical Physics
Issue number16
Publication statusPublished - Apr 22 2004

ASJC Scopus subject areas

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

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