Structures, electronic and magnetic properties of first-row TMn@Zn18S18 (n = 1–3) clusters
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: 13 December 2022
Published online: 24 December 2022
The transitional metal (TM)-doped ZnS nanoparticles often display core@shell structures. The magnetic properties of TM-doped ZnS rely heavily on the concentration of the magnetic impurities. The structures, electronic and magnetic properties of first-row TM embedded in the Zn18S18 cages (TMn@Zn18S18, n = 1–3) were studied using first principles. The results show that the Ni2@Zn18S18, Ti3@Zn18S18, V3@Zn18S18, Co3@Zn18S18, and Ni3@Zn18S18 clusters are more structurally stable than the Zn18S18 cages. The TMn clusters obviously improve the chemical reactivity of Zn18S18 cages. The TMn (Cr, Mn, Ni, Cu and Zn; Fe2, Co2, Ni2 and Cu2; Mn3, Co3, Ni3 and Cu3) clusters obtain a few electrons from the Zn18S18 cages. The net spin densities of the TMn@Zn18S18 (TM = Mn, Fe, Co and Ni, n = 1–3) clusters are significantly affected by the number of integrated TM atoms.
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