The computer simulation of the scattering of fullerenes from a graphite surface: Energy partitioning and vibrational spectra

Abstract

Molecular dynamics computer simulation is used to investigate the scattering behaviour of C 60, C 76 and C 84 fullerene molecules from a graphite surface. In particular the energy partitioning into translational, vibrational and rotational motion is determined and the vibrational frequency spectra are calculated and the principal structure identified. At the glancing angle of incidence, studied here, it was found that the fraction of retained kinetic energy after impact increases to about 90% as the initial impact energy increases. The fraction of energy retained as translational motion remains constant as a function of impact energy. Only a small fraction (∼1%) of the energy goes into rotational motion. The rotational frequency remains constant regardless of impact energy ( ∼5×10 11 Hz ). A number of vibrational modes can be identified easily from the vibrational spectra. In particular the C–C and CC bonds and a “breathing” vibrational mode are seen.