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Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters

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Abstract

Structures, electronic, and magnetic properties of transition metal (TM) inserted W6O18 clusters have been investigated by using density functional theory. The Ti@W6O18, Ni@W6O18, Zr@W6O18, Rh@W6O18, W@W6O18, and Ir@W6O18 clusters are more structurally stable while the V@W6O18, Fe@W6O18, Zn@W6O18, Y@W6O18, Nb@W6O18, Pd@W6O18, La@W6O18, Re@W6O18, Hg@W6O18 clusters are more chemically stable. The amount of charge transfer between the TM atoms and W6O18 clusters decreases with the increase of the subgroup number except for subgroup number is equal to 11 and 12. The d orbital of the 3d TM@W6O18 clusters start to make the main contributions to Fermi level except for the Cu@W6O18 and Zn@W6O18 clusters.

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The online version contains supplementary material. Final Coordinates (Angstroms) of the W6O18 and TM@W6O18 (TM = Sc ~ Zn and Re) clusters have been listed in supplementary material section.

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Funding

This work was supported by the National Natural Science Foundation of China (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

    Zi-hao Wu & Zhi Li

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Zhen Zhao and Zi-hao Wu wrote the main manuscript text and Zhi Li prepared the figures. All authors reviewed the manuscript.

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Correspondence to Zhen Zhao.

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Zhao, Z., Wu, Zh. & Li, Z. Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters. Struct Chem 34, 1395–1403 (2023). https://doi.org/10.1007/s11224-022-02106-8

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