EXAFS study of rubidium-doped single-wall carbon nanotube bundles

The local structure around the rubidium ions inserted in single-wall carbon nanotube bundles (Rb-doped SWCNT) is studied by Rb $K$-edge extended x-ray-absorption fine structure (EXAFS). The dependence of the local order around the rubidium ions is investigated as a function of the time of doping (i.e., as a function of the stoichiometry of the sample). The first coordination shell of the rubidium ions, related to the distance between rubidium and the first nearest-neighboring carbon atoms, has a clear time doping dependence. Comparison between ab initio simulations of the EXAFS spectra and experimental data questions the interstitial site (between three tubes) as the preferential insertion site in SWCNT bundles. The results indicate that the rubidium ions are mainly located inside the tubes and around the bundles. The results are in good agreement with combined x-ray and neutron diffraction experiments performed on the same samples.