The lowest-energy and low-lying structures of clusters and ground-state structures of pure clusters. The differences of total binding energies of an isomer from the most favorable isomer are given below the structure for each size .
Upper panel: Size dependence of the binding energy per atom for the lowest-energy structures of and clusters. Lower panel: Second-order differences of energies in clusters.
Size dependence of HOMO-LUMO gaps of and clusters for the lowest-energy structures.
HOMO and LUMO orbitals of clusters. The corresponding orbital energy is also shown under the picture.
The -, -, -SPDOS for the lowest-energy structures of and clusters. The dashed line refers to the Fermi level that is shifted to zero.
The spin density isosurface of cluster.
Calculated bond length and binding energy of the dimer in the ground state.
Spin multiplicity , binding energy per atom , HOMO-LUMO gap, atomic charges at the Fe atom, and the lowest frequency of clusters for the lowest-energy structures.
Total magnetic moment of clusters, local moment of Fe atom, charge and local moment (in brackets) of , , and states for Fe atom in clusters.
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