Li+ and Li interactions with carbon nanocage structures

Date

2008-02-01

Author

Pekoez, Rengin
Erkoç, Şakir

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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

Collections

Department of Physics, Article