IR and UV Spectroscopic Analysis of C₂₀ Carbon Nanostructures

Journal of Nanoanalysis

مقاله 5، دوره 1، شماره 1، تیر 2014، صفحه 31-40   

شناسه دیجیتال (DOI): 10.22034/jna.2014.01.005

نویسندگان

Mehdi Zamani^{* 1، 2}؛ Ahmad Motahari³؛ Hossein A. Dabbagh²؛ Hossein Farrokhpour²

¹Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran

²Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Islamic Republic of Iran

³Faculty of Chemistry, University of Mazandaran, P.O. Box 453, Babolsar, Islamic Republic of Iran

چکیده

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 C-C bending vibrations (low frequency region) and C-C stretching vibrations (high frequency region) in almost all isomers. The absorption maximum (λ_max) 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.

کلیدواژه‌ها

C₂₀ Isomers؛ Fullerenes؛ infrared؛ UV spectra