A study of the electron structure of endohedrally confined atoms using a model potential

Abstract

A novel model potential for modelling the environment of atoms and molecules inside fullerenes is proposed. The model takes into consideration that the electrons of the guest atom or molecule are affected by an attractive short-range Gaussian shell to simulate the Cn cage. As a test case, the present model is employed to study the electronic structure of an endohedrally confined hydrogen atom by C36 and C60 fullerenes. This study is performed using a new implementation of the p-version of the finite-element method by a self-consistent finite-element methodology. The results are then compared with previous ones obtained by using other short-range model potentials.