IR and UV Spectroscopic Analysis of C 20 Carbon Nanostructures

Mehdi Zamani, Ahmad Motahari, Hossein Dabbagh, Hossein Farrokhpour
Infrared (IR) and ultraviolet (UV) spectroscopic analysis of eight structural isomers of C20 carbon nanostructures, i.e. ring, tadpole, bow-tie, dumb-bell, spiro, propellane, bowl and cage, were performed at different levels of theory including semi-empirical (AM1 and PM3), Hartree-Fock (HF/6-31++G, 6-31++G**) and density functional theory (B3LYP/6-31++G, 6-31++G**). A broad range of IR spectra (400-2700 cm-1) is covered by CC bending vibrations (low frequency region) and CC stretching
more » ... s (high frequency region) in almost all isomers. The absorption maximum (λmax) in UV spectra for bowl and cage isomers appears below 300 nm and for cyclic isomers above it. These results show that IR and UV spectra are useful tools for identification of C20 structural isomers.