STRUCTURES, ELECTRONIC, AND MAGNETIC PROPERTIES OF TRANSITION METAL-INSERTED H2DBP CLUSTERS

Zhi Li, Shu-Qi Yang, Jia-Hui Yin, Jia-Cong Li and Sedigheh Abbasi
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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

Surface Review and Letters (SRL), 2024, vol. 31, issue 11, 1-9

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.

Keywords: H2DBP-M clusters; density functional theory; electronic properties; magnetic properties (search for similar items in EconPapers)
Date: 2024
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DOI: 10.1142/S0218625X24500847

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