AI Article Synopsis
- The study utilizes ab initio calculations to investigate how lithium (Li) atoms intercalate within single-wall boron nitride nanotube (BNNT) bundles.
- The research findings indicate that the insertion of Li alters the electronic band structure, specifically shifting the Fermi energy towards the conduction band.
- The presence of Li atoms as electron donors impacts the electronic properties of the BNNT bundles, with changes varying based on the number of Li atoms per nanotube.
Article Abstract
In this work we use the ab initio calculations to study the intercalation of lithium (Li) atoms in the channels of the single-wall boron nitride nanotube (BNNT) bundles. The relaxed structure as well as the electronic band structure were obtained. Results reveals that Li insertion modifies the band structure by shifting the Fermi energy to conduction band. The Li atoms act as electron donors and this modifies the electronic properties of the BNNT bundles due the intercalation. The electronic properties changes induced in the effects are dependent on Li atom numbers per nanotube.
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| http://dx.doi.org/10.1007/s00894-017-3345-5 | DOI Listing |
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