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

The configurations, electronic, and magnetic properties of the H 2 DBP-M clusters have been investigated via density functional theory. The results reveal that the TM atoms for the H 2 DBP-M ([Formula: see text], Y, Zr, Nb, Lu, and Hf) clusters deviate from the center planes of the clusters. The H 2 DBP-M ([Formula: see text], Y, and Lu) clusters display the largest dipole magnitudes. Based on the binding energy per atom and HOMO-LUMO gap, the H 2 DBP-Ni and H 2 DBP-Lu clusters are the most favorable for synthesis. The charge transfer amounts of the TM ([Formula: see text], Zn, Y, Cd, Hf, and Hg) atoms for the H 2 DBP-M clusters are larger. The TM-d orbitals of the H 2 DBP-M ([Formula: see text]Co and Cu) clusters contribute significantly to the Fermi levels. The spin densities of the TM atoms for the H 2 DBP-M clusters reduce to 0 except for that ([Formula: see text]) of the H 2 DBP-V clusters.