National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, China.
J Phys Chem A. 2010 Jan 14;114(1):54-9. doi: 10.1021/jp907741n.
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.).
采用密度泛函方法系统地研究了 Y(n)O(2) 和 Y(n)O(2)(-) 团簇（n=2 至 8）的结构、电子和磁性质。我们的理论结果表明，除了 n=2 之外，基态中性和阴离子团簇的几何形状相似。对于这两个体系的最低能量结构，确定了从二维到三维的结构转变。此外，还仔细研究了电离势、电子亲和能、电子脱附能和能隙。这里，计算的电子亲和能和电子脱附能与实验数据吻合较好，表明这些团簇基态构型的预测是可靠的。基于优化的结构，我们首次研究和讨论了这两个体系的磁性质。(PACS 编号：75.50.Xx. 36.40.Cg,73.22.-f.)。
