Evolution of lithium clusters to superatomic Li3O+
Evolution of lithium clusters to superatomic Li3O+
Abstract Accurate knowledge of the oxidation stages of lithium is crucially important for developing next-generation Li-air batteries. The intermediate oxidation stages, however, differ in the bulk and cluster forms of lithium. In this letter, using first-principles calculations, we predict several reaction pathways leading to the formation of Li₃O⁺ superatoms. Experimental results based on time-of-flight mass spectrometry and laser ablation of oxidized lithium bulk samples agreed well with our theoretical calculations. Additionally, the highest occupied molecular orbital-lowest unoccupied molecular orbital gap of Li₃O⁺ was close to the energy released in one of these reaction paths, indicating that the superatom could act as a candidate charge-discharge unit.
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