Magnetic properties of endohedral complexes Co 5@C n depending upon the size and symmetry of fullerenes as well as orientation of cobalt cluster

Abstract

The paper reports on a study of carbon-based fullerenes C n ( n = 60, 70 and 80) with the encapsulated trigonal bipyramid Co 5 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 Co 5 @C n complexes depend on the fullerene size and shape, as well as orientation of Co 5 cluster in a carbon cage in the case of fullerene with D 5 d point group symmetry.