University of Oulu

Appl. Phys. Lett. 111, 103901 (2017); doi: 10.1063/1.5001700

Evolution of lithium clusters to superatomic Li₃O⁺

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Author: Pauna, Henri1; Shi, Xinying1; Huttula, Marko1;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland
2College of Chemistry, Key Lab of Environment Friendly Chemistry and Application in Ministry of Education, Xiangtan University, Yuhu District, Xiangtan 411105, China
3Department of Physics, East China University of Science and Technology, Shanghai 200237, China
4Faculty of Information Technology and Electrical Engineering, University of Oulu, P.O. Box 4500, FIN-90014 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.7 MB)
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Language: English
Published: American Institute of Physics, 2017
Publish Date: 2017-09-20


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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Series: Applied physics letters
ISSN: 0003-6951
ISSN-E: 0003-6951
ISSN-L: 0003-6951
Volume: 111
Issue: 10
Article number: 103901
DOI: 10.1063/1.5001700
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: The authors acknowledge financial support from Strategic Grant of Oulu University, the Research Council for Natural Sciences and Engineering of Academy of Finland, and the European Union Regional Development Foundation and Council of Oulu Region. The work was also partially supported by Provincial Natural Science Foundation of Hunan, China (2015JJ2138). This work was financially supported partly by the National Natural Science Foundation of China (Grant No. 11204079). X. Shi acknowledges scholarship sponsored by China Scholarship Council.
Academy of Finland Grant Number: 290145
Detailed Information: 290145 (Academy of Finland Funding decision)
Copyright information: © 2017 The Authors. Published by AIP Publishing. Published in this repository with the kind permission of the publisher.