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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al_3O_6, Al_3O_7, and Al_3O_8 Clusters
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Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al_3O_6, Al_3O_7, and Al_3O_8 Clusters

机译：中性和阴离子型Al_3O_6，Al_3O_7和Al_3O_8团簇的结构，能量，电子和水化性质

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摘要

We report the results of a theoretical study of neutral and anionic Al_3O_n (n = 6-8) and an experimental investigation of Al_3O_6H_2~- clusters, focusing on their structural and electronic properties. Our results, based on density functional calculations, reveal that sequential oxidation of Al_3O_5 induces significant structural changes in the cluster configurations in which an O_2 molecule tends to replace an O atom. The neutral Al_3O_n (n = 6-8) clusters are found to be in doublet electronic states, with a planar to three-dimensional close-packed structure being most stable. The triplet state is found to be the optimum electronic state for the ground state of anionic Al_3O_n (n = 6-8). The clusters showed an energetic preference for a twisted-pair rhombic structure, although for n = 6 and 8, a planar hexagonal structure was only 0.16 eV higher in energy. It is also shown that the strength of the oxygen-oxygen bond dominates the preferred fragmentation path for both neutral and anionic clusters. The hydration behavior of an n = 6 cluster Al_3O_6H_2~- was examined experimentally using an ion trap-secondary ion mass spectrometer under vacuum conditions, and the gas-phase clusters were shown to add three H_2O molecules. Since H_2O addition is consistent with the presence of under-coordinated metals in oxide clusters, the experimental result for n = 6 was consistent with the planar hexagonal structure, which contained three under-coordinated Al sites.
机译：我们报告了中性和阴离子Al_3O_n（n = 6-8）的理论研究结果和Al_3O_6H_2〜-团簇的实验研究，重点是其结构和电子性能。基于密度泛函计算的结果表明，Al_3O_5的顺序氧化会诱导簇结构中的重大结构变化，其中O_2分子趋向于取代O原子。发现中性Al_3O_n（n = 6-8）团簇处于双重电子态，平面至三维紧密堆积结构最为稳定。发现三重态是阴离子Al_3O_n（n = 6-8）基态的最佳电子态。这些簇显示出对双绞线菱形结构的能量偏好，尽管对于n = 6和8，平面六边形结构的能量仅高0.16 eV。还表明，对于中性和阴离子簇，氧-氧键的强度主导着优选的断裂路径。使用离子阱-二次离子质谱仪在真空条件下通过实验检查了n = 6团簇Al_3O_6H_2〜-的水合行为，结果表明气相团簇中添加了三个H_2O分子。由于H_2O的添加与氧化物簇中存在配位不足的金属相符，因此n = 6的实验结果与平面六边形结构相符，后者包含三个配位不足的Al位点。

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