TY - JOUR
T1 - Understanding collision cascades in molecular solids
AU - Krantzman, Kristin D.
AU - Postawa, Zbigniew
AU - Garrison, Barbara J.
AU - Winograd, Nicholas
AU - Stuart, Steven J.
AU - Harrison, Judith A.
N1 - Funding Information:
We gratefully acknowledge financial support from the National Science Foundation, the National Institutes of Health, the Petroleum Research Fund administered by the American Chemical Society and a Cottrell Science Award administered by the Research Corporation. Computing facilities were provided by grants from the National Science Foundation and the IBM Selected University Research Program at the Center of Academic Computing. ZP would like to acknowledge financial support from the Polish Committee of Scientific Research and the MS-C II Foundation. We thank Jeff Nucciarone for assistance with the computations.
PY - 2001/6
Y1 - 2001/6
N2 - 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.
AB - 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.
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U2 - 10.1016/S0168-583X(01)00411-6
DO - 10.1016/S0168-583X(01)00411-6
M3 - Conference article
AN - SCOPUS:0035362642
SN - 0168-583X
VL - 180
SP - 159
EP - 163
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
IS - 1-4
T2 - Computer Simulation of Radiation Effects in Solids Section B: Beam Interactions with Materials and Atoms
Y2 - 24 July 2000 through 28 July 2000
ER -