Co₁₃O₈-metalloxocubes: a new class of perovskite-like neutral clusters with cubic aromaticity.

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.

SUBMITTER: Geng L 

PROVIDER: S-EPMC8528261 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature