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Photodissociation of Manganese Oxide Cluster Cations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-03-14 00:00:00 , DOI: 10.1021/acs.jpca.8b01441 J. H. Marks 1 , T. B. Ward 1 , M. A. Duncan 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-03-14 00:00:00 , DOI: 10.1021/acs.jpca.8b01441 J. H. Marks 1 , T. B. Ward 1 , M. A. Duncan 1
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Manganese oxide cluster cations are produced by laser vaporization in a pulsed nozzle source and detected with time-of-flight mass spectrometry. The mass spectrum contains intense peaks for stoichiometries corresponding to (MnO)n+. Multiphoton photodissociation of these clusters yields smaller ions with the same stoichiometric ratio, either by sequential elimination of MnO units or by various fission processes with roughly equal efficiencies. Fragmentation of clusters containing excess oxygen also yields (MnO)n+ fragments. These apparently stable fragments are investigated further using density functional theory to determine their likely structures. The lowest energy structure for Mn2O2+ is found to be a planar ring, and those for Mn4O4+ and Mn6O6+ are cuboids. Mn3O3+ is predicted to have a six-membered ring structure and Mn5O5+ has a fused cube/ring configuration similar to the structure of the oxygen evolving center of Photosystem II. Open-shell, high-spin configurations on individual manganese atoms couple antiferromagnetically and ferromagnetically to produce low-spin and high-spin configurations on different sized clusters.
中文翻译：
锰氧化物簇阳离子的光解离
氧化锰簇阳离子是通过在脉冲喷嘴源中进行激光蒸发而产生的，并通过飞行时间质谱法进行检测。质谱包含对应于（MnO）n +的化学计量的强烈峰。这些簇的多光子光解离可通过顺序消除MnO单元或通过各种裂变过程以大致相等的效率产生具有相同化学计量比的较小离子。含过量氧的簇的碎裂也会产生（MnO）n +碎裂。使用密度泛函理论进一步研究了这些看似稳定的片段，以确定它们可能的结构。Mn 2 O 2 +的最低能级结构Mn 4 O 4 +和Mn 6 O 6 +是长方体。预测Mn 3 O 3 +具有六元环结构，而Mn 5 O 5 +具有稠密的立方体/环构型，类似于光电系统II的氧气逸出中心的结构。单个锰原子上的开壳，高自旋构型反铁磁和铁磁耦合，从而在不同大小的簇上产生低自旋和高自旋构型。
更新日期：2018-03-14
中文翻译：
锰氧化物簇阳离子的光解离
氧化锰簇阳离子是通过在脉冲喷嘴源中进行激光蒸发而产生的，并通过飞行时间质谱法进行检测。质谱包含对应于（MnO）n +的化学计量的强烈峰。这些簇的多光子光解离可通过顺序消除MnO单元或通过各种裂变过程以大致相等的效率产生具有相同化学计量比的较小离子。含过量氧的簇的碎裂也会产生（MnO）n +碎裂。使用密度泛函理论进一步研究了这些看似稳定的片段，以确定它们可能的结构。Mn 2 O 2 +的最低能级结构Mn 4 O 4 +和Mn 6 O 6 +是长方体。预测Mn 3 O 3 +具有六元环结构，而Mn 5 O 5 +具有稠密的立方体/环构型，类似于光电系统II的氧气逸出中心的结构。单个锰原子上的开壳，高自旋构型反铁磁和铁磁耦合，从而在不同大小的簇上产生低自旋和高自旋构型。
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