Structures, electronic and magnetic properties of transition metal atoms encapsulated in B12N12 cage

The structures, electronic and magnetic properties of a transition metal (TM) atom encapsulated in a B12N12 cage have been investigated by PBE functional. The results show that 3d TM atoms are more suitable for the B12N12 cage. For 3d TM atoms, Ti and Ni are more suitable for the B12N12 cage than their neighbors. Ti@B12N12, Cr@ B12N12, Fe@B12N12 and Ni@B12N12 clusters exhibit more kinetic stability. Only the Y@B12N12 clusters prefer to display ionic bond features. The maximum spins for the TM atoms of the TM@B12N12 clusters are occurred at Mn@B12N12, Fe@B12N12 and Co@B12N12.