Evolution of lithium clusters to superatomic Li₃O⁺
Pauna, Henri; Shi, Xinying; Huttula, Marko; Kokkonen, Esko; Li, Taohai; Luo, Youhua; Lappalainen, Jyrki; Zhang, Meng; Cao, Wei (2017-09-06)
Appl. Phys. Lett. 111, 103901 (2017); doi: 10.1063/1.5001700
© 2017 The Authors. Published by AIP Publishing. Published in this repository with the kind permission of the publisher.
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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