C 60 film growth and the interaction of fullerenes with bare and H terminated Si surfaces, studied by molecular dynamics

Abstract

The interaction of C 60 molecules with energies from 0.1–250 eV with Si{100} surfaces is examined by molecular dynamics simulation. An empirical many-body potential function has been developed to describe interactions between C, Si and H atoms. This is used to compare C 60 interactions with pure and hydrogen terminated Si surfaces. The simulations of fullerene impact demonstrate the resilience of the C 60 cage. At energies up to 250 eV the fullerene can bounce off the surface, but the C 60-surface interaction is strongly affected by the angle of incidence and the structure of the target surface. Energies greater than around 150 eV can cause damage to the fullerene and usually result in the molecule becoming bound to the surface. The growth of fullerene films from low energy C 60 deposition on a Si surface is studied using a combination of many-body and long-range potential functions. This enables us to observe how the structural properties of the first layers change during film growth. Movies of several simulations have been generated to show details of typical interactions.