Si–C60 bond in cluster-based materials

We investigate the binding of Si and C60 theoretically (by ab initio calculations within the local-density approximation to the density functional theory) and confront the predictions to experimental X-ray absorption results from Si–C60 films synthesized by the cluster beam deposition technique. The calculations predict that Si preferentially binds to hexagon–hexagon edges. The geometry with Si bound to a pentagonal face is metastable. The binding energy is in each case higher than the typical van der Waals binding energy. Extended X-ray absorption fine structure measurements reveal that in C60–Si obtained from (C60)mSin clusters deposition, Si is bound to the pentagonal face of two C60 molecules. Both theoretical and experimental investigations go to show that the polymerisation of C60–Si clusters is possible, leading to nanostructured C60-based materials with high binding energy.