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Density-functional global optimization of (La2O3) n clusters
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Image of FIG. 1.
FIG. 1.

(a-g) DFT optimized structures of (La2O3) n (n = 1–6) and La6O8 clusters. Five most stable isomers are shown for each cluster, denoted as n -i for (La2O3) n (n = 1-6) and (3−O)-i for La6O8 with i = 1–5. Bond lengths in pm are given and a dashed line denotes a La−O bond between 250 and 280 pm. The symmetry and relative energy (in eV) with respect to the most stable isomer are given below each geometry. Relative energies obtained by M062X, M06, and M06L are listed in the parentheses and the values by CCSD(T) are in square brackets for La4O6.

Image of FIG. 2.
FIG. 2.

Profiles of the frontier molecule orbitals of La6O9 (a) and unpaired spin density distributions of La6O9 +/− (b). The symmetries of molecule orbitals of neutral clusters and the symmetries of the structures for optimized cluster ions are given.


Generic image for table
Table I.

Energetic properties of (La2O3) n (n = 1–6) clusters. Listed values (all in eV) are binding energies (E b), average binding energies (E b_ave), the first and second differences of binding energies (ΔE b and Δ2 E b), energies of HOMO and LUMO, HOMO-LUMO gaps, vertical ionization energies (VIE), and vertical electron affinities (VEA). See text for details. NA denotes not available.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density-functional global optimization of (La2O3)n clusters