Understanding collision cascades in molecular solids

Kristin D. Krantzman, Zbigniew Postawa, Barbara J. Garrison, Nicholas Winograd, Steven J. Stuart, Judith A. Harrison

Research output: Contribution to journalConference articlepeer-review

47 Scopus citations


This paper describes simulations of the sputtering of a molecular solid that uses a reactive potential with both covalent bonding and van der Waals interactions. Recently, the adaptive intermolecular REBO (AIREBO) potential has been developed, which incorporates intermolecular interactions in a manner that maintains the reactivity of the original reactive empirical bond-order (REBO) potential. Preliminary simulations of the keV bombardment of a molecular solid have been performed using the AIREBO potential. Molecules that are initially struck by the bombarding particle break into fragments. The fragments initiate molecular collision cascades leading to the ejection of intact molecules and molecular fragments from the surface.

Original languageEnglish (US)
Pages (from-to)159-163
Number of pages5
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Issue number1-4
StatePublished - Jun 2001
EventComputer Simulation of Radiation Effects in Solids Section B: Beam Interactions with Materials and Atoms - State College, PA, United States
Duration: Jul 24 2000Jul 28 2000

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation


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