Li+ and Li interactions with carbon nanocage structures

Pekoez R., ERKOÇ Ş.

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, vol.8, no.2, pp.675-678, 2008 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1166/jnn.2008.d021
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.675-678
  • Middle East Technical University Affiliated: Yes


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.