We report total-energy electronic-structure calculations based on density functional theory performed on single-stranded DNA (ssDNA) encapsulated in single-walled carbon nanotubes (SWCNTs). We find that the encapsulation reaction is exothermic for nanotubes with diameters greater than 1.33 nm. The energy gain is calculated to be in the range of 0.8–1.5 eV/nm, depending on tube diameter, base sequences, and ssDNA structure. In optimal ssDNA-SWCNT hybrid-system geometries, the polar groups of ssDNA, i.e. the POH moiety in its backbone, are located adjacent to the wall of the nanotube. The electronic structure of the hybrid system is qualitatively similar to a simple sum of those of an isolated ssDNA molecule and an empty SWCNT. However, detailed analysis of the electronic structure of the hybrid system reveals that the encapsulation of ssDNA into a SWCNT affects the electronic structures of both the ssDNA and the SWCNT.

• Received 25 October 2010

DOI:https://doi.org/10.1103/PhysRevB.83.155444