Theoretical Study of Y_nO₂ and Y_nO₂⁻ (n = 1−8) Clusters

Abstract

The structural, electronic, and magnetic properties of Y(n)O(2) and Y(n)O(2)(-) clusters, up to n = 8, have been systematically investigated by using the density-functional approach. Our theoretical results show that the geometries of the ground-state neutral and anionic clusters are similar, except for n = 2. For the lowest-energy structures of the two systems, a two-dimensional to three-dimensional structural transition is identified. In addition, the ionization potentials, electron affinities, electron detachment energies, and gaps are carefully investigated. Here, the calculated electron affinities and electron detachment energies are in good agreement with the experimental data, implying that the predictions of the ground-state configurations of these clusters are reliable. On the basis of the optimized structures, we investigate and discuss the magnetic properties of the two systems for the first time. (PACS numbers: 75.50.Xx. 36.40.Cg,73.22.-f.).

Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel

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Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

“…Calculated magnetic moments of Y n O clusters were small except for Y 12 O, and the magnetic moment was quenched when n = 2, 6, and 8. Later in 2010, these authors investigated the structural, electronic, and magnetic properties of Y n O 2 and Y n O 2 – clusters with n = 1–8 . For the theoretical calculations, they employed the B3LYP/LANL2DZ level of theory.…”

Formation, Fragmentation, and Structures of YxOy+ (x = 1, 2, y = 1 – 13) Clusters: Collision-Induced Dissociation Experiments and Density Functional Theory Calculations

“…As previously seen, the B3LYP hybrid exchange–correlation functional − in combination with LanL2DZ basis sets has been proven to be efficient for the prediction of structure and different electronic properties of various yttrium-oxide clusters Y 3 O, Y 4 O, Y x O 2 , and Y x O 2 – . In addition, the use of a larger polarized Quadruple-ζ basis set def2-QZVP instead of effective core potential LanL2DZ basis set provides more accurate DFT calculations of bond parameters and frequencies …”

“…Theoretical reports on other types of yttrium–oxide clusters, containing more oxygen atoms, started with the investigation of the relative stabilities and structures of Y x O y + cations and their neutrals . In another study, DFT calculations were performed to investigate electronic and magnetic properties of Y x O 2 and Y x O 2 + ( x = 1–8) clusters . In a recent study, electronic and geometrical structures of neutral and charged YO y ( y = 2–12) clusters were investigated using various functionals …”