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Structures, electronic and magnetic properties of first-row TMn@Zn18S18 (n = 1–3) clusters

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Abstract

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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Funding

We gratefully acknowledge the financial support from the Key Fund Project of the National Science Foundation, People’s Republic of China (Grant No.51634004).

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Authors and Affiliations

  1. School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007, People’s Republic of China

    Zhen Zhao

  2. School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, People’s Republic of China

    Guo-wei Xue & Zhi Li

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  1. Zhen Zhao
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Contributions

ZZ contributed to data curation, formal analysis, investigation, methodology, writing—original draft, writing—review and editing. GWX contributed to investigation, writing—review and editing. ZL contributed to funding acquisition, writing—review and editing.

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Correspondence to Zhen Zhao.

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Zhao, Z., Xue, Gw. & Li, Z. Structures, electronic and magnetic properties of first-row TMn@Zn18S18 (n = 1–3) clusters. Eur. Phys. J. Plus 137, 1369 (2022). https://doi.org/10.1140/epjp/s13360-022-03593-8

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