Theoretical study of adsorption of lithium atom on carbon nanotube

Theoretical study of adsorption of lithium atom on carbon nanotube

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 transfe...

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Published in:AIP advances Vol. 1; no. 4; pp. 042106 - 042106-12
Main Authors: Senami, Masato, Ikeda, Yuji, Fukushima, Akinori, Tachibana, Akitomo
Format: Journal Article
Language:English
Published: AIP Publishing LLC 01-12-2011
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Abstract 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.
AbstractList 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.
Author Senami, Masato
Ikeda, Yuji
Tachibana, Akitomo
Fukushima, Akinori
Author_xml – sequence: 1
  givenname: Masato
  surname: Senami
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  surname: Ikeda
  fullname: Ikeda, Yuji
  organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan
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  organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan
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  givenname: Akitomo
  surname: Tachibana
  fullname: Tachibana, Akitomo
  email: akitomo@scl.kyoto-u.ac.jp
  organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan
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Snippet 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...
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Title Theoretical study of adsorption of lithium atom on carbon nanotube
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