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

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 ($\mathrm{\text{M}}=\mathrm{\text{Sc}}$, Y, Zr, Nb, Lu, and Hf) clusters deviate from the center planes of the clusters. The H₂DBP-M ($\mathrm{\text{M}}=\mathrm{\text{Sc}}$, 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 ($\mathrm{\text{TM}}=\mathrm{\text{Sc}}$, Zn, Y, Cd, Hf, and Hg) atoms for the H₂DBP-M clusters are larger. The TM-d orbitals of the H₂DBP-M ($\mathrm{\text{M}}=\mathrm{\text{Ti}}\sim$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 ($V=2.459|\mathrm{\text{e}}|$) of the H₂DBP-V clusters.