Understanding collision cascades in molecular solids

This paper describes simulations of the sputtering of a molecular solid tha t uses a reactive potential with both covalent bonding and van der Waals in teractions. Recently, the adaptive intermolecular REBO (AIREBO) potential h as been developed, which incorporates intermolecular interactions in a mann er that maintains the reactivity of the original reactive empirical bond-or der (REBO) potential. Preliminary simulations of the keV bombardment of a m olecular solid have been performed using the AIREBO potential. Molecules th at are initially struck by the bombarding particle break into fragments. Th e fragments initiate molecular collision cascades leading to the ejection o f intact molecules and molecular fragments from the surface. (C) 2001 Elsev ier Science B.V. All rights reserved.