Empirical potentials for C-Si-H systems with application to C60 interactions with Si crystal surfaces

Abstract A semiempirical potential is developed for modelling both the chemistry and the bulk properties of C[sbnd]Si[sbnd]H systems based on the Tersoff formulation. The potentials are compared with the known energetics of small Si[sbnd]H[sbnd]C clusters with good results. The potential is used to investigate the interaction of Ca with hydrogenated crystal surfaces in the energy range 100-250 eV. The simulations show that a wide variety of interactions is possible. The molecule can stick on the surface either directly or by bouncing across the surface. Reflection from the surface is also possible.

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