Low hole polaron migration barrier in lithium peroxide
We present computational evidence of polaronic hole trapping and migration in lithium peroxide (Li[subscript 2]O[subscript 2]), a material of interest in lithium-air batteries. We find that the hole forms in the π* antibonding molecular orbitals of the peroxide (O2[superscript 2−]) anion, and that t...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/71523 https://orcid.org/0000-0002-8162-4629 |