Evaluation of bonding, electron affinity, and optical properties of m@c-28 (m= zr, hf, th, and u): role of d- and f-orbitals in endohedral fullerenes from relativistic dft calculations

Abstract

The experimentally characterized endohedral metallic fullerenes involving the small C-28 cage, has shown to be able to encapsulate zirconium, hafnium, and uranium atoms, among other elements. Here, we explore the formation and nature of concentric bonds