Abstract

Exploring stable clusters to understand structural evolution from atoms to macroscopic matter and to construct new materials is interesting yet challenging in chemistry. Utilizing our newly developed deep-ultraviolet laser ionization mass spectrometry technique, here we observe the reactions of neutral cobalt clusters with oxygen and find a very stable cluster species of Co₁₃O₈ that dominates the mass distribution in the presence of a large flow rate of oxygen gas. The results of global-minimum structural search reveal a unique cubic structure and distinctive stability of the neutral Co₁₃O₈ cluster that forms a new class of metal oxides that we named as ‘metalloxocubes’. Thermodynamics and kinetics calculations illustrate the structural evolution from icosahedral Co₁₃ to the metalloxocube Co₁₃O₈ with decreased energy, enhanced stability and aromaticity. This class of neutral oxygen-passivated metal clusters may be an ideal candidate for genetic materials because of the cubic nature of the building blocks and the stability due to cubic aromaticity.

中文翻译：

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Co13O8——金属氧立方体：一类具有立方芳香性的新型钙钛矿状中性团簇

摘要

探索稳定的团簇以了解从原子到宏观物质的结构演化并构建新材料，这在化学中既有趣又具有挑战性。利用我们新开发的深紫外激光电离质谱技术，我们在这里观察中性钴簇与氧的反应，并发现了一个非常稳定的 Co ₁₃ O ₈簇种类，它在大流速的情况下主导了质量分布。氧气。全局最小结构搜索的结果揭示了中性 Co ₁₃ O ₈独特的立方结构和独特的稳定性簇形成一类新的金属氧化物，我们将其命名为“金属立方体”。热力学和动力学计算说明了从二十面体 Co ₁₃到金属立方体 Co ₁₃ O ₈的结构演变，具有降低的能量、增强的稳定性和芳香性。这类中性氧钝化金属簇可能是遗传材料的理想候选者，因为构建块的立方性质和立方芳香性带来的稳定性。