On the Energetics of Ions in Carbon and Gold Nanotubes

摘要: We investigate the insertion of halide and alkali atoms into narrow single-walled carbon nanotubes with diameters <9 A by density functional theory; both chiral non-chiral tubes are considered. The stored in form ions; concomitant charge transfer affects band structure makes originally semiconducting conducting. electrostatic interaction between a walls tube is explicitly calculated. energies positions ions determined competition energy Pauli repulsion. For comparison, we consider gold nanotubes. Alkali follow same principles as tubes, but chloride specifically adsorbed inside tubes.