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Li+ and Li interactions with carbon nanocage structures
Date
2008-02-01
Author
Pekoez, Rengin
Erkoç, Şakir
Metadata
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Molecular dynamics simulations have been carried out to explore the structural properties of Li and Li+ confined inside single-walled carbon nanotubes (SWCNTs) and fullerene molecules. C-Li, C-Li+, Li-Li and Li+-Li+ interactions have been represented by pair functions and parameterized for the corresponding interactions. C-C interactions have been modeled by Tersoff potential. Open-ended SWCNTs with various sizes and chirality, as well as fullerenes with various sizes have been considered in the simulations. C-Li interaction is stronger than that of C-Li+. Enclohedral Li+ doping caused structural deformations in C-60. It has been found that for both Li and Li+ cases endohedral doping is favorable with respect to exohedral doping. This result is valid for both fullerenes and nanotubes.
Subject Keywords
General Materials Science
,
Bioengineering
,
General Chemistry
,
Condensed Matter Physics
,
Biomedical Engineering
URI
https://hdl.handle.net/11511/56783
Journal
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
DOI
https://doi.org/10.1166/jnn.2008.d021
Collections
Department of Physics, Article