Ab initio density functional theory investigation of Li-intercalated zinc oxide nanotube bundles
We have investigated the energetic, and geometric and electronic structure of Li-intercalated (5,5) zinc oxide nanotube (ZnONT) bundles via density functional theory as implemented in the code WIEN2k. Our results showed that the most prominent effect of Li intercalation on the electronic band struct...
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Published in: | Solid state sciences Vol. 12; no. 12; pp. 2042 - 2046 |
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Main Authors: | , , |
Format: | Journal Article |
Language: | English |
Published: |
Issy-les-Moulineaux
Elsevier Masson SAS
01-12-2010
Elsevier Masson |
Subjects: | |
Online Access: | Get full text |
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Summary: | We have investigated the energetic, and geometric and electronic structure of Li-intercalated (5,5) zinc oxide nanotube (ZnONT) bundles via density functional theory as implemented in the code WIEN2k. Our results showed that the most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the ZnONTs. All the Li-intercalated (5,5) ZnONT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial spaces are susceptible for intercalation. The present calculations suggest that the single-walled zinc oxide nanotube (SwZnONT) bundle is a promising candidate for the anode material in battery applications.
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1293-2558 1873-3085 |
DOI: | 10.1016/j.solidstatesciences.2010.08.024 |