The lowest-energy and some metastable low-energy structures of clusters and the lowest-energy 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 (in eV).
The same as those in Fig. 1 but for .
The same as those in Fig. 1 but for and 12.
The same as those in Fig. 1 but for and 14.
(a) The second difference of cluster energies for the lowest-energy structures as a function of the cluster size . (b) Size dependence of the binding energy per atom for the lowest-energy structures of and clusters.
(a) Comparison between the experimental result in Ref. 7 and the theoretical calculation for IP. (b) Comparison between the experimental data in Ref. 17 (bars) and the theoretical calculation (circles joined by solid line) for EA.
Size dependence of HOMO-LUMO gaps of and clusters for the lowest-energy structures.
Computed average magnetic moments of and clusters in the lowest-energy structures.
The spin density isosurface of the cluster.
Calculated spin multiplicity , binding energy per atom , HOMO-LUMO gap , total magnetic moment , and atomic charge at the O atom for the lowest-energy structures of clusters.
The average binding energies (in eV) for clusters by using BLYP and PBE exchange-correlation functionals. is the spin multiplicity.
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