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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural Evolution, Sequential Oxidation, and Chemical Bonding in Tritantalum OxideClusters: Ta_3O_n~-and Ta_3O_n(n=1-8)
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Structural Evolution, Sequential Oxidation, and Chemical Bonding in Tritantalum OxideClusters: Ta_3O_n~-and Ta_3O_n(n=1-8)

机译：三氧化三钽簇团的结构演化，顺序氧化和化学键合：Ta_3O_n〜-和Ta_3O_n（n = 1-8）

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摘要

We report a combined photoelectron spectroscopy (PES) and density functional theory (DFT) study on a series of tritantalum oxide clusters, Ta_3O_n~-. Well-resolved PES spectra are obtained for Ta_3O_n~- (n = 1-8) at several detachment photon energies, yielding electronic structure information which is used for comparison with the DFT calculations. A trend of sequential oxidation is observed as a function of O content until Ta_3O_8~-, which is a stoichiometric cluster. Extensive DFT calculations are performed in search of the lowest energy structures for both the anions and neutrals. The first three O atoms are shown to successively occupy the bridging sites in the Ta_3 triangle. The next three O atoms each occupy a terminal site, with the seventh and eighth O atoms forming a double-bridge and a double-terminal, respectively. The Ta_3O_7~- anion is found to possess a localized electron pair on a single Ta center, making it an interesting molecular model for Ta~(3+) surface sites. Molecular orbital analyses are performed to elucidate the chemical bonding in the Ta_3O_n~- clusters.
机译：我们报告了一系列的氧化钽Ta_3O_n〜-的组合的光电子能谱（PES）和密度泛函理论（DFT）的研究。在几个分离光子能量下，Ta_3O_n〜-（n = 1-8）获得了分辨良好的PES光谱，产生了电子结构信息，可用于与DFT计算进行比较。直到O_3O_8〜-，它是化学计量的簇，直到O_3O_8〜-为止，都观察到了顺序氧化的趋势。进行广泛的DFT计算以寻找阴离子和中性离子的最低能量结构。如图所示，前三个O原子连续占据Ta_3三角形中的桥接位点。接下来的三个O原子各自占据一个末端位点，第七个和第八个O原子分别形成一个双桥和一个双末端。发现Ta_3O_7〜-阴离子在单个Ta中心具有局部电子对，使其成为Ta〜（3+）表面位点的有趣分子模型。进行分子轨道分析以阐明Ta_3O_n〜-团簇中的化学键。

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