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Title: Theoretical study of adsorption of lithium atom on carbon nanotube
Authors: Senami, Masato  kyouindb  KAKEN_id
Ikeda, Yuji
Fukushima, Akinori
Tachibana, Akitomo  kyouindb  KAKEN_id
Author's alias: 立花, 明知
Keywords: ab initio calculations
atom-surface impact
carbon nanotubes
charge exchange
chemical potential
surface states
Issue Date: 2011
Publisher: American Institute of Physics
Journal title: AIP Advances
Volume: 1
Issue: 4
Thesis number: 042106
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.
Rights: © 2011 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License.
DOI(Published Version): 10.1063/1.3651182
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