Charge-Density Distribution around Fe–Fe Dimer in Copper

抄録

Utilizing the discrete variational Xα cluster calculation (DV–Xα method), the total charge-density distribution around an atom-atom pair (dimer) has been obtained for fcc Cu₁₈Fe₂ and Cu₁₈Cu₂ clusters. A remarkable result from the calculation was the direct indication of the excess charge-density distribution around the Fe–Fe dimer in copper which was obtained from the difference in the total charge-density of Cu₁₈Fe₂ and Cu₁₈Cu₂ clusters. Excess charge-density mainly arises from the σ bonding of Fe 3d orbitals within the dimer and shows the origin of the pairwise interaction in this alloy system.