Ab-initio calculation of Raman spectra of single-walled BN nanotubes

Raman spectra of single-walled boron nitride (SW-BN) nanotubes (NTs) are calculated by the ab-initio Hartree–Fock (RHF) methods. Calibration procedure is proposed to fit calculated spectra to experimental frequency ωE2g=1366cm-1 peculiar to hexagonal h-BN, that allows us to interpret unambiguously the experimental spectra of BN-NTs. Most intensive and high-frequency whispering mode ωEng=880cm-1 is shown to be peculiar to armchair (n,n) SW-BN-NT.