双电荷（MgO）nMg2 +（n=1-29）团簇离子的结构和稳定性
Structures and Stabilities of Doubly-charged (MgO)nMg2+ (n=1-29) Cluster Ions
摘要：
本文报道了双电荷非化学计量比（MgO）nMg ~（2+）（n=1-29）团簇离子的离子微扰极化从头算计算.我们考虑了大量的异构体的几何形状的充分松弛，并添加相关校正的Hartree-Fock能量为所有集群的大小。极化的贡献包括在半经验的水平，也为所有集群的大小。中性（MgO）n团簇和单电荷碱金属卤化物团簇离子的理论结果进行了比较。我们的方法也进行了比较，以评估其可靠性的计算小离子系统的唯象对电位模型。大的配位依赖极化率的氧阴离子有利于形成的表面网站，因此bulklike结构开始占主导地位后，n=24。团簇离子对蒸发的MgO分子的相对稳定性显示的变化是非常符合实验丰度谱。
英文摘要：
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the correlation correction to the Hartree-Fock energies for all cluster sizes. The polarization contribution is included at a semiempirical level also for all cluster sizes. Comparison is made with theoretical results for neutral (MgO)n clusters and singly-charged alkali-halide cluster ions. Our method is also compared to phenomenological pair potential models in order to asses their reliability for calculations on small ionic systems. The large coordination-dependent polarizabilities of oxide anions favor the formation of surface sites, and thus bulklike structures begin to dominate only after n=24. The relative stabilities of the cluster ions against evaporation of a MgO molecule show variations that are in excellent agreement with the experimental abundance spectra.
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