Title

Insertion of Lithium Ions into Carbon Nanotubes: An ab Initio Study

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry A

Publication Date

2001

Publisher

American Chemical Society

Volume

105

Issue

45

First Page

10397

Last Page

10403

DOI

http://dx.doi.org/10.1021/jp011698l

Abstract

Theoretical investigations have been carried out to explore the possibilities of Li+ ion intercalation or insertion through the side-wall or through the cap region of carbon nanotubes. Hartree−Fock(HF), MP2 and density functional (DFT) theories with minimal to extended basis sets were used to examine simple models of 5, 6, 7, and eight-membered-rings. The barrier to insert Li+ ion through these rings depends on the ring size. Insertion is easier as the ring size increases. Lithium ion favors two positions: (a) inside the tube close to the wall, and (b) outside of the tube. Energetic information is provided using simple models with different diameters. Movement of the cation(s) within a single-wall tube, in interstitial zone and within multiwall tube, are also studied and discussed.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

Publisher's PDF can be accessed through the remote link. May require fee or subscription.

Share

COinS