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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Bibliographic Details
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
Online Access:	Get full text
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Summary:	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.
ISSN:	2158-3226 2158-3226
DOI:	10.1063/1.3651182