The first-principles study on structures, electronic and magnetic properties of the first row TM@C12N16 clusters

The structures, electronic and magnetic attributes of the first row TM@C12N16 clusters have been calculated at the PBE level. The results reveal that the cage structure of C3N4 clusters can be maintained, while the symmetry of C12N16 clusters can be changed by TM encapsulated. TM encapsulated decreases the structural stability of the C12N16 clusters, and Sc@C12N16, V@C12N16, and Co@C12N16 clusters display better structural stability than other TM@C12N16 clusters. The C12N16 clusters display more chemical activity than the C3N4 sheet. TM atoms of TM@C12N16 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|).