Electronic and structural properties of molecular C36

Electronic and structural properties of several isomers of molecular C36 are investigated using the pseudopotential density functional approach. These calculations show that substitutional doping with nitrogen can lead to a 10% decrease in the C–C bond lengths of C36, and this effect is explained using a simple example. Further, we have calculated endohedral binding energies and demonstrate that C36 is perhaps the smallest fullerene size which can easily trap a range of atoms. The NMR chemical shifts, evaluated for the two lowest energy fullerene isomers, show that they are sufficiently different chemically to be distinguishable experimentally.