Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation

2019-11-24 11:49:33

frequency hydrogen Raman nanotubes nanotube

责任者: Frankland, S.J.V.;Brenner, D.W. 单位: Dept. of Mater. Sci. & Eng., North Carolina State Univ., Raleigh, NC, USA 来源出处: Chemical Physics Letters(Chem. Phys. Lett. (Netherlands)),2001/02/02,334(1-3):18-23 摘要: 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 Raman 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 关键词: carbon nanotubes;hydrogen neutral molecules;molecular dynamics method;Raman spectra;spectral line shift;H2 Raman shifts;molecular dynamics simulation;Raman peak position;gas-phase vibrational frequency;single-shell C nanotubes;C nanotube ropes;semiclassical model;Raman frequency;intercalation;H2;C