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.
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe201709208663
Tiivistelmä
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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