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The structures, electronic and magnetic attributes of the first row TM@C 12 N 16  clusters have been calculated at the PBE level. The results reveal that the cage structure of C 3 N 4  clusters can be maintained, while the symmetry of C 12 N 16  clusters can be changed by TM encapsulated. TM encapsulated decreases the structural stability of the C 12 N 16  clusters, and Sc@C 12 N 16 , V@C 12 N 16 , and Co@C 12 N 16  clusters display better structural stability than other TM@C 12 N 16  clusters. The C 12 N 16  clusters display more chemical activity than the C 3 N 4  sheet. TM atoms of TM@C 12 N 16  clusters lose a few electrons (0.037–0.600 |e|), while Co, Cu and Zn atoms acquire 0.054|e|, 0.084 |e| and 0.050 |e|, respectively. Spin densities of the encapsulated TM atoms are degenerated except for Co (0.110 |e|) and Ni (0.029 |e|).

The first-principles study on structures, electronic and magnetic properties of the first row TM@C 12 N 16 clusters