Abstract:We perform ab initio calculations of the optical absorption and electron energy-loss spectra of (m, 0) single-walled carbon nanotubes (with m = 3n for m ¼ 7-25) in the framework of a ''sum over states'' (SOS) treatment of the Kohn-Sham (KS) single-particle orbitals and energies (CRYSTAL program). This approach tested on hexagonal boron nitride enables to fully assign the interband transitions in the imaginary part of the dielectric constant, in terms of atomic orbitals. As these calculations could not take int… Show more
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