Adsorption of N@C-60 on Si(100)

The interactions between endohedrally doped N@C60 molecules and the Si(1 0 0) surface have been explored via ab initio total energy calculations. Configurations which have the cage located upon the dimer row bonded to two dimers (r2) and within the dimer trench bonded to four dimers (t4) have been investigated, as these have previously been found to be the most stable for the C60 molecule. We have investigated the differences between the adsorption of the C60 and N@C60 molecules upon the Si(1 0 0) surface and found that there are only minimal differences. Two interesting cases are the r2g and t4d configurations, as they both exhibit differences that are not present in the other configurations. These subtle differences have been explored in-depth. It is shown that the effects on the endohedral nitrogen atom, due to its placement within the fullerene cage, are small. Bader analysis has been used to explore differences between the C60 and N@C60 molecules.