抄録
The density functional theory is applied to study energetics of lithium ion adsorption on single-wall carbon nanotubes (SWNTs). We use both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The formation energies of the n 7, 8, and 9 defective rings are calculated and their stable geometries are examined. We also estimate the lithium adsorption energies for these defective rings and the efficiency of the lithium ion battery with the defective SWNTs as the negative electrode. [DOI: 10.1380/ejssnt.2005.358]
