Ab initio calculations of endo-and exohedral C60 fullerene complexes with Li+ ion and the endohedral C60 fullerene complex with Li2 dimer

Abstract

The results of ab initio Hartree-Fock calculations of endo-and exohedral C60 fullerene complexes with the Li+ ion and Li2 dimer are presented. The coordination of the Li+ ion and the Li2 dimer in the endohedral complexes and the coordination of Li+ ion in the exohedral complex of C60 fullerene are determined by the geometry optimization using the 3–21G basis set. In the endohedral Li+C60 complex, the Li+ ion is displaced from the center of the C60 cage to the centers of carbon hexa-and pentagons by 0.12 nm. In the Li2 dimer encapsulated inside the C60 cage, the distance between the lithium atoms is 0.02 nm longer than that in the free molecule. The calculated total and partial one-electron densities of states of C60 fullerene are in good agreement with the experimental photoelectron and X-ray emission spectra. Analysis of one-electron density of states of the endohedral Li+@C60 complex indicates an ionic bonding between the Li atoms and the C60 fullerene. In the Li+C60 and Li+@C60 complexes, there is a strong electrostatic interaction between the Li+ ion and the fullerene.