Magnetic properties of endohedral complexes Co5@Cn depending upon the size and symmetry of fullerenes as well as orientation of cobalt cluster

The paper reports on a study of carbon-based fullerenes Cn (n = 60, 70 and 80) with the encapsulated trigonal bipyramid Co5 cluster on the basis of the Perdew–Burke–Ernzerhof generalized gradient approximation functional (GGA-PBE) within the Density Functional Theory (DFT). It is revealed that magnetic moments of the Co5@Cn complexes depend on the fullerene size and shape, as well as orientation of Co5 cluster in a carbon cage in the case of fullerene with D5d point group symmetry.