Modeling reaction pathways of low energy particle deposition on polymer surfaces via first principle calculations

Michelle Morton, Joseph Barron, Travis Kemper, Susan Sinnott, Nedialka Iordanova

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The chemical processes that lead to polystyrene surface modification via low energy deposition of C2H+, C2F+, CH2, CH2+, and H+ radicals and ions are examined using first principles calculations. Specifically, the reaction mechanisms responsible for products identified in classical molecular dynamics with reactive empirical bond-order potentials are examined using density functional theory. In addition, these calculations consider how the presence of charges on the incident particles changes the result for the CH2 system through the comparison of barriers, transition states, and final products for CH2 and CH2+. The structures of the reaction species and energy barriers are determined using the B3LYP hybrid functional. Finally, CCSD/6-31G(d,p) single point energy calculations are carried out to obtain optimized energy barriers. The results indicate that the large variety of reactions occurring on the polystyrene surface are a consequence of complex interactions between the substrate and the deposited particles, which can easily be identified and characterized using advanced computational methodologies, such as first principle calculations.

Original languageEnglish (US)
Pages (from-to)4976-4987
Number of pages12
JournalJournal of Physical Chemistry A
Issue number19
StatePublished - May 19 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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