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首页> 外文期刊>RSC Advances >Structural evolution, sequential oxidation and chemical bonding in tri-yttrium oxide clusters: Y3Ox- and Y3Ox (x=0-6)
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Structural evolution, sequential oxidation and chemical bonding in tri-yttrium oxide clusters: Y3Ox- and Y3Ox (x=0-6)

机译：三氧化钇簇中的结构演化，顺序氧化和化学键合：Y3Ox-和Y3Ox（x = 0-6）

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摘要

We report a systematic and comprehensive investigation on the electronic structures and chemical bonding of a series of tri-yttrium oxide clusters, Y3Ox-/0 (x = 0-6), using density functional theory (DFT) calculations. The generalized Koopmans' theorem was applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES) for Y3Ox- (x = 0-6) clusters. A trend of sequential oxidation is observed from Y3O- to Y3O6-. All of these clusters tend to form structures with a capped oxygen atom. For Y3Ox-/0 (x = 2-4), the O atoms prefer the bridging sites of Y3Ox-/0, whereas the fifth O atoms for Y3O5-/0 are bonded to the terminal sites. In particular, the ground states of Y3O6-/0 are found to be interesting species, which may be viewed as molecular models for dioxygen activation by Y3O4-/0. sand pi-aromaticity is found in Y-3(-) by the molecular orbital analysis and Adaptive Natural Density Partitioning (AdNDP) analysis. Molecular orbital analyses are performed to analyze the chemical bonding in the tri-yttrium oxide clusters and to elucidate their electronic and structural evolution.
机译：我们报告使用密度泛函理论（DFT）计算，对一系列三氧化钇簇Y3Ox- / 0（x = 0-6）的电子结构和化学键进行系统，全面的研究。应用广义的Koopmans定理预测Y3Ox-（x = 0-6）团簇的垂直脱离能（VDE）并模拟光电子能谱（PES）。从Y3O-到Y3O6-观察到顺序氧化的趋势。所有这些簇都倾向于形成带有封端的氧原子的结构。对于Y3Ox- / 0（x = 2-4），O原子更喜欢Y3Ox- / 0的桥接位，而Y3O5- / 0的第五个O原子键合至末端位。特别是，发现Y3O6- / 0的基态是有趣的物种，可以将其视为通过Y3O4- / 0激活双氧的分子模型。通过分子轨道分析和自适应自然密度分配（AdNDP）分析，在Y-3（-）中发现了砂岩的芳香性。进行分子轨道分析以分析三氧化三钇簇中的化学键并阐明其电子和结构演化。

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