We performed a first principles tot

We performed a first principles total energy investigation on the structural, electronic, and magnetic
properties of 3d-transition metal-encapsulated adamantane molecules (TM@C10H16, with TM=Cr, Mn, Fe,
Co, and Ni). We find that the C–C interactions are strong enough to maintain the molecular rigidity upon TM
incorporation, although outward relaxations and formation energies are large. We built a microscopic model
that explains the electronic structure of those molecules.