Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np = Naphthalene, TM = Sc–Ni) sandwich clusters

We provide a systematic investigation on the structural, electronic, and magnetic properties of sandwich clusters, TM2Np2 (Np = Naphthalene, TM = Sc–Ni), via spin-polarized density functional theory calculations. All the sandwich clusters are highly stable stemming from the covalent bonding between TM atom and Np molecule. The strong direct TM–TM interaction and the formation of bonding frontier orbitals in the early TM2Np2 (TM = Sc, Ti, V) clusters build up their extra stability. Regarding of the magnetic properties, the two TM atoms in Co2Np2 and V2Np2 favor ferromagnetic and antiferromagnetic coupling, respectively, while the rest sandwich clusters are nonmagnetic because of the strong TM–TM interaction which quenches the magnetism of TM2Np2 (TM = Sc–Cr).