Density-functional based tight-binding method in conjunction with non-resonant bond-polarization theory was used to predict Raman spectra of single-walled C nanotubes with vacancies. Calculations show that the high-energy Raman active modes were more sensitive to vacancies and their energy was generally lowered, while also the radial breathing mode may change in intensity and shape. The connection of these observations to experiment was examined. The effect of vacancies upon the spatial nature of Raman active eigenmodes was considered and analyzed.

Raman Spectra of Single-Walled Carbon Nanotubes with Vacancies. S.Malola, H.Häkkinen, P.Koskinen: Physical Review B, 2008, 77[15], 155412 (8pp)