화학공학소재연구정보센터
Chemical Physics Letters, Vol.334, No.1-3, 18-23, 2001
Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation
Shifts in Raman peak position relative to the gas-phase vibrational frequency have been calculated for molecular hydrogen in individual single-shell carbon nanotubes and nanotube ropes using a semiclassical model. The calculations predict that isolated hydrogen molecules inside of nanotubes have a Ramon frequency that increases with nanotube size for radii less than about 2 nm, while intercalated hydrogen frequencies are independent of nanotube size. The model indicates that shifts in Raman frequencies could be used experimentally to distinguish between hydrogen inside and intercalated between nanotubes.