Geometry, Dynamics, and Electronic Structure of DNA-Carbon Nanotube Hybrids

We address the problem of geometry, dynamics, and electronic structure of single-stranded DNA oligonucleotides (ssDNA) inside semiconducting carbon nanotubes (CNTs) from a theoretical and numerical perspective. Atomistic molecular dynamics simulations coupled with electronic structure theory calculations based on an extended Su-Schrieffer-Heeger model allowed us to characterize the nature of endohedral ssDNA-CNT hybrids. We found that DNA inserted into a CNT has unique structural and dynamical characteristics. Surprisingly, an introduced excess hole charge does not localize on the oligonucleotide but populates the nanotube. Hence, our calculations suggest that DNA is protected against DNA damage processes like oxidative stress or UV irradiation inside semiconducting carbon nanotubes.