Modelling of fullerenes on silicon surfaces

The interactions between fullerene cages and Si {100) surfaces are studied using density functional theory. This has previously been studied and the molecules are found to bind in four different locations upon the dimerised Si (100) surface. These are above the dimer row bound to one or two dimers (rl and r2 respectively) and within the dimer trench bound to two or four dimers (t2 and t4 respectively). Here we focus on the r2 and t4 configurations as these were found to have stronger binding energies due to the four bonds forming between cage and surface rather than two. The rl and t2 sites are actually metastable and minor displacements of the cages result in them falling in to one of the energy minima of the t4 and r2 sites. All of the configurations discovered by Godwin et al. via PLATO, are verified as are three of the additional configurations from the study by Hobbs et al. which used the SIESTA software package. A more complete basis set is employed here to ascertain the effect it has upon the basis set superposition error. It is found to reduce it to negligible levels.....