Vibrational properties and Raman spectra of single-wall carbon nanotubes with divacancy

Abstract

Using the empirical Brenner potential, we have calculated the structural and vibrational properties of single walled carbon nanotubes (SWNTs) with divacancies, based upon which their nonresonant Raman spectra have been calculated by the empirical bond polarizability model. It is found that the SWNT’s diameter will be changed by the divacancies, depending strongly on the tube’s chirality and the divacancy concentration. More importantly, it is found that the divacancy-induced Raman peaks lie out of the SWNT’s G-band and their positions depend on the tube’s chirality and the divacancy’s symmetry, which can be used to detect the divacancy experimentally.