Theoretical study of adsorption of lithium atom on carbon nanotube

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Senami, Masato ; Ikeda, Yuji ; Fukushima, Akinori ; Tachibana, Akitomo (2011)
  • Publisher: American Institute of Physics
  • Journal: AIP Advances, volume 1, issue 4 (issn: 2158-3226)
  • Related identifiers: doi: 10.1063/1.3651182
  • Subject: surface states | adsorption | lithium | ab initio calculations | atom-surface impact | carbon nanotubes | charge exchange | chemical potential | Physics | QC1-999
    arxiv: Physics::Atomic Physics | Condensed Matter::Materials Science | Physics::Atomic and Molecular Clusters | Condensed Matter::Quantum Gases | Astrophysics::Solar and Stellar Astrophysics

We investigate the adsorption of lithium atoms on the surface of the (12, 0) single wall carbon nanotube (SWCNT) by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsive force between lithium atoms destabilizes a system for the large number of lithium atoms.
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