Li+ and Li interactions with carbon nanocage structures


Pekoez R., ERKOÇ Ş.

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, cilt.8, ss.675-678, 2008 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 8 Konu: 2
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1166/jnn.2008.d021
  • Dergi Adı: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
  • Sayfa Sayıları: ss.675-678

Özet

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.