Alignment of Molecular Endofullerenes

Methods to create molecules trapped inside of fullerene cages, called endofullerenes, have been improving steadily over recent years resulting in an explosion of avaible types of endofullerenes. The fullerene cages act as a harmonic trap for the internal molecule, allowing the internal molecule to maintain many of its original properties. Using high level quantum chemistry methods, we show that the fullerene cage creates a loosely preferred orientation for the internal molecule. We demonstrate how the interaction between the internal molecule and the cage changes the rotational and vibrational properties of the inner molecule. This is similar to studies of molecular alignment where an external electric field creates a preferred orientation but with the fullerene cage shielding the internal molecule.