Electronic properties of nonideal nanotube materials: Helical symmetry breaking in DNA hybrids

Helical wrapping of single-strand DNA around single-wall nanotubes (SWNTs) results in the symmetry breaking and modification of the nanotube band structure. Empirical tight-binding theory was employed to investigate this symmetry breaking and modulation of the electronic and optical properties of a SWNT in the field of an ionized DNA. The model allows the computation of the polarization component of the hybrid's energy of cohesion, with a typical value of 0.5 eV per DNA base. A screening parameter that quantifies the response of the SWNT electrons to the DNA perturbation was obtained. SWNT symmetry breaking shows up in the optical absorption for light polarized across the SWNT axis. In addition, circular dichroism is predicted for DNA-SWNT hybrids, even when the nanotube itself is achiral. These optical effects may be used for experimental determination of the DNA wrapping.