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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
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| Format: | article |
| Version: | published version |
| Access: | open |
| Online Access: | PDF Full Text (PDF, 0.7 MB) |
| Persistent link: | http://urn.fi/urn:nbn:fi-fe201709208663 |
| Language: | English |
| Published: |
American Institute of Physics,
2017
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| Publish Date: | 2017-09-20 |
| Description: |
AbstractAccurate 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. see all
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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 |
| OADOI: | https://oadoi.org/10.1063/1.5001700 |
| Type of Publication: |
A1 Journal article – refereed |
| Field of Science: |
114 Physical sciences |
| Subjects: | |
| 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. |