Structures, electronic and magnetic properties of the TMn@C36N48 (TM = Mn, Fe, Co and Ni, n = 1–4) clusters: a first-principles investigation
School of Chemistry and Life Science, Anshan Normal University, 114007, Anshan, People’s Republic of China
2 School of Materials and Metallurgy, University of Science and Technology Liaoning, 114051, Anshan, People’s Republic of China
Accepted: 29 August 2022
Published online: 9 September 2022
The structures, electronic and magnetic properties of the TMn@C36N48 (TM = Mn, Fe, Co and Ni, n = 1–4) clusters have been investigated by using first principles. The results show that as for the TMn@C36N48 (n = 2–4) clusters, TM atoms approach the centers of the holes on the C36N48 cage and N atoms of the C36N48 cage are close to TM atoms. The encapsulated TMn clusters can decrease the structural stability of the C36N48 cluster. The encapsulated TMn clusters can increase the chemical activity of the C36N48 cluster. As for the TM@C36N48 clusters, Mn atoms lose a few electrons (0.013 |e|), while Fe, Co and Ni atoms obtain 0.127 |e|, 0.189 |e| and 0.182 |e|. The hybridization between the 3d orbital of TM atoms and the 2p orbital of C atoms in the TM@C36N48 clusters is less than those in the other TMn@C36N48 clusters. The spin densities of the encapsulated TM atoms are degenerated to zero except for the Mn@C36N48 clusters.
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