Mixed resolution model for C-60 cluster bombardment of solid benzene

作者：Kennedy Paul E^*; Garrison Barbara J

来源：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 2011, 269(14): 1564-1567.

DOI：10.1016/j.nimb.2010.11.048

• Molecular dynamics
• Cluster bombardment
• C-60

Molecular dynamics simulations of C-60 cluster bombardment have been instrumental in elucidating physical phenomena related to the sputtering process; however, chemical phenomena can also play an important role in C-60 cluster bombardment of molecular solids. Therefore, a mixed resolution model of C-60 cluster bombardment is being developed, where the reactive zone is represented by an all atom region, and the remaining part of the target is described by a coarse-grained representation. A reactive many body potential describes the interactions among atoms; whereas, pair potentials describe the interactions between coarse-grained beads and between coarse-grained beads and atoms. Solid benzene is used to develop the methodology of blending the potentials. The blending of potentials is evaluated by the differences in the velocities of the pressure waves (generated by the C-60 impact) between the all atom benzene, coarse-grained benzene and the mixed resolution benzene systems. Initial testing with 1 keV C-60 cluster bombardment simulations show a smooth transition between regions.

• 出版日期2011-7-15