Understanding collision cascades in molecular solids

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. (C) 2001 Elsevier Science B.V. All rights reserved.