Electronic structure, stability and magnetic properties of small M1-4(MÂ =Â Fe, Co, Ni) clusters encapsulated inside a (BN)48 cage

- Using the Gaussian 09 program package, M1-4@(BN)48 clusters are calculated at BPW91/LanL2DZ level.
- The M1-4 clusters generally prefer an off-center position and near the hexagonal rings in the (BN)48 cages.
- The (BN)48 cages can increase the stability of these small magnetic clusters.
- The (BN)48 cages can protect the magnetic nature of M and M2 clusters.