  Controlling the dynamics of DNA translocation is a central issue in the
emerging nanopore-based DNA sequencing. To address the potential of heteroatom
doping of carbon nanostructures to achieve this goal, herein we carry out
atomistic molecular dynamics simulations for single-stranded DNAs translocating
between two pristine or doped carbon nanotube (CNT) electrodes. Specifically,
we consider the substitutional nitrogen doping of capped CNT (capCNT)
electrodes and perform two types of molecular dynamics simulations for the
entrapped and translocating single-stranded DNAs. We find that the
substitutional nitrogen doping of capCNTs stabilizes the edge-on nucleobase
configurations rather than the original face-on ones and slows down the DNA
translocation speed by establishing hydrogen bonds between the N dopant atoms
and nucleobases. Due to the enhanced interactions between DNAs and N-doped
capCNTs, the duration time of nucleobases within the nanogap was extended by up
to ~ 290 % and the fluctuation of the nucleobases was reduced by up to ~ 70 %.
Given the possibility to be combined with extrinsic light or gate voltage
modulation methods, the current work demonstrates that the substitutional
nitrogen doping is a promising direction for the control of DNA translocation
dynamics through a nanopore or nanogap based of carbon nanomaterials.
