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Structures, electronic properties and dipole magnitudes of first-row transition metal-substituted Zn24S24 clusters

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Abstract

Structures, electronic properties and dipole magnitudes of first-row transition atoms (TM)-substituted Zn24S24 clusters have been investigated by using first-principles. The Zn-S distances at the edges of the Zn24S24 and TMZn23S24 clusters become smaller than those at the centers of them. The TMZn23S24 (TM=Ti and Ni) clusters exhibit more structural stability than other clusters according to the binding energy per atom. TM substitution can obviously improve the chemical reactivity of the Zn24S24 clusters except for Sc, V and Cu by the HOMO-LUMO gap. TM (TM=Sc~V) atoms transfer electrons to the Zn23S24 fragments, while other TM atoms obtain electrons from the Zn23S24 fragments. The dipole magnitudes of the TMZn23S24 (TM=Ti, Ni and Cu) clusters are larger than other TMZn23S24 clusters.

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Funding

The authors would like to acknowledge the financial support from the National Natural Science Foundation, People’s Republic of China (Grant No.51634004) and top academic talent training program of Anshan Normal University.

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Authors and Affiliations

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

    Zhi Li, Guo-wei Xue & Jia-cong Li

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

    Zhen Zhao

  3. Liaoning Key Laboratory of Development and Utilization for Natural Products Active Molecules, Anshan Normal University, Anshan, 114007, People’s Republic of China

    Zhen Zhao

  4. Central Research Laboratory, Esfarayen University of Technology, Esfarayen, North Khorasan, Iran

    Sedigheh Abbasi

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  1. Zhi Li
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  4. Zhen Zhao
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Contributions

ZL was involved in data curation, formal analysis, investigation, methodology, writing—original draft, writing—review & editing. GX helped in investigation, writing—review & editing. JL, ZZ and SA contributed to writing—review & editing.

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Correspondence to Zhi Li.

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Li, Z., Xue, Gw., Li, Jc. et al. Structures, electronic properties and dipole magnitudes of first-row transition metal-substituted Zn24S24 clusters. Res Chem Intermed 49, 1879–1890 (2023). https://doi.org/10.1007/s11164-023-04972-1

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