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Structures, Electronic, And Magnetic Properties Of Transition Metal-Inserted H2dbp Clusters

Author

Listed:
  • ZHI LI

    (School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China)

  • SHU-QI YANG

    (School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China)

  • JIA-HUI YIN

    (School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China)

  • JIA-CONG LI

    (School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China)

  • SEDIGHEH ABBASI

    (Central Research Laboratory, Esfarayen University of Technology, Esfarayen, North Khorasan, Iran)

Abstract

The configurations, electronic, and magnetic properties of the H2DBP-M clusters have been investigated via density functional theory. The results reveal that the TM atoms for the H2DBP-M (M=Sc, Y, Zr, Nb, Lu, and Hf) clusters deviate from the center planes of the clusters. The H2DBP-M (M=Sc, Y, and Lu) clusters display the largest dipole magnitudes. Based on the binding energy per atom and HOMO-LUMO gap, the H2DBP-Ni and H2DBP-Lu clusters are the most favorable for synthesis. The charge transfer amounts of the TM (TM=Sc, Zn, Y, Cd, Hf, and Hg) atoms for the H2DBP-M clusters are larger. The TM-d orbitals of the H2DBP-M (M=Ti∼Co and Cu) clusters contribute significantly to the Fermi levels. The spin densities of the TM atoms for the H2DBP-M clusters reduce to 0 except for that (V=2.459|e|) of the H2DBP-V clusters.

Suggested Citation

  • Zhi Li & Shu-Qi Yang & Jia-Hui Yin & Jia-Cong Li & Sedigheh Abbasi, 2024. "Structures, Electronic, And Magnetic Properties Of Transition Metal-Inserted H2dbp Clusters," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 31(11), pages 1-9, November.
    • Handle: RePEc:wsi:srlxxx:v:31:y:2024:i:11:n:s0218625x24500847
    DOI: 10.1142/S0218625X24500847
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