Electronic structure of trioxide, oxoperoxide, oxosuperoxide, and ozonide clusters of the 3d elements: Density functional theory study

Uzunova E.L.

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Electronic structure of trioxide, oxoperoxide, oxosuperoxide, and ozonide clusters of the 3d elements: Density functional theory study

机译：3d元素的三氧化物，氧过氧化物，氧超氧化物和臭氧化物簇的电子结构：密度泛函理论研究

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The trioxide clusters with stoichiometry MO_3, and the structural isomers with side-on and end-on bonded oxygen atoms, are studied by DFT with the B1LYP functional. For the first half of the 3d elements row (Sc to Cr), pyramidal or distorted pyramidal structures dominate among the trioxide and oxoperoxide ground states, while the remaining elements form planar trioxides, oxoperoxides, oxosuperoxides, and ozonides. Low-lying trioxide clusters are formed by Ti, V, Cr, and Mn, among which the distorted pyramidal VO_3 in the ~2A″ state, the pyramidal CrO3 in the ~1A_1 state, and the planar MnO_3 in the ~2A_1′ state are global minima. With the exception of the middle-row elements Mn, Fe, and Co, the magnetic moment of the ground-state clusters is formed with a major contribution from unpaired electrons located at the oxygen atoms. The stability of trioxides and oxoperoxides toward release of molecular oxygen is significantly higher for Sc, Ti, and V than for the remaining elements of the row. A trend of increasing the capability to dissociate one oxygen molecule is observed from Cr to Cu, with the exception of OFe(O_2) being more reactive than OCo(O_2). A gradual increase of reactivity from Ti to Cu is observed for the complete fragmentation reaction M + O + O_2.

机译：通过具有B1LYP官能团的DFT研究了化学计量比为MO_3的三氧化物簇以及具有侧向和末端键合的氧原子的结构异构体。对于3d元素行的前半部分（Sc至Cr），三氧化物和氧过氧化物基态中金字塔或扭曲的金字塔结构占主导地位，而其余元素形成平面三氧化物，氧过氧化物，氧超氧化物和臭氧化物。由Ti，V，Cr和Mn形成低洼的三氧化二簇，其中〜2A''状态的扭曲的锥体VO_3，〜1A_1状态的锥体CrO3和〜2A_1'状态的平面MnO_3是全局最小值除了中间行元素Mn，Fe和Co以外，基态簇的磁矩是由位于氧原子上的不成对电子贡献的。对于Sc，Ti和V，三氧化物和氧过氧化物对释放分子氧的稳定性显着高于该行的其余元素。除了OFe（O_2）比OCo（O_2）更具反应性外，还发现了一种将一个氧分子离解的能力提高的趋势。对于完全断裂反应M + O + O_2，观察到从Ti到Cu的反应性逐渐增加。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第8期|共11页
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Uzunova E.L.;
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机译：3d元素的三氧化物，氧过氧化物，氧超氧化物和臭氧化物簇的电子结构：密度泛函理论研究
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Electronic structure of trioxide, oxoperoxide, oxosuperoxide, and ozonide clusters of the 3d elements: Density functional theory study

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