Adsorption of C60 on the Si(001) surface calculated within the generalized gradient approximation

Abstract

We present a number of energetically favourable adsorption sites ofC60 on the Si(001) surface using a DFT method. This will formthe first step of theoretical simulations of the manipulation ofC60 molecules on the silicon surface by non-contact atomic force microscopy (NC-AFM).Calculations of adsorption energies and geometries performed within the local densityapproximation (LDA) agree with previous LDA studies. However, we find that the bindingenergies are significantly reduced (by at least half) if the generalized gradientapproximation (GGA) is employed.