STRUCTURAL, ELECTRONIC, MAGNETIC, AND OPTICAL PROPERTIES OF 3d TRANSITION METAL ENDOHEDRAL M@Ge12H12(M=Sc–Ni) CLUSTERS

Abstract

The fulerine- Ni @ Ge 12 H 12 structure, which composes of four pentagons and four rhombi and is like a fullerene, has a closed-shell electronic structure, the largest HOMO–LUMO energy gap, the highest vertical ionization potential, and the lowest vertical electron affinity. All of these properties are characteristic of a magic cluster, therefore, we strongly suggest fulerine- Ni @ Ge 12 H 12 should be a magic cluster and promising as building blocks in developing cluster-assembled nanomaterials. This can be interpreted by the weak interaction between Ni and the cage together with the transference of two electrons from the 4s orbital to the 3d orbital of Ni . The magnetic moment of fulerine- M @ Ge 12 H 12( M = Sc – Ni ) varies from 0 to 3 μB, implying they have potential applications in developing new nanomaterials with tunable magnetic properties. The calculated TDDFT optical properties of fulerine- M @ Ge 12 H 12( M = Sc – Ni ) can be tuned broadly in the ultraviolet–visible region. This is very important for optoelectronic applications.