Anomalous conductance response of DNA wires under stretching

TL;DR

This study investigates how stretching affects charge transport in DNA wires, revealing that mechanical deformation influences conductance through structural changes, with results aligning with experimental data.

Contribution

It combines density functional theory and model Hamiltonians to analyze the impact of stretching on DNA charge transport, highlighting the role of structural dynamics.

Findings

Conductance exhibits local maxima during stretching due to structural competition.

Conductance plateaus occur at certain coupling regimes, matching experimental results.

Stretching modulates charge transfer integrals, affecting overall conductance.

Abstract

The complex mechanisms governing charge migration in DNA oligomers reflect the rich structural and electronic properties of the molecule of life. Controlling the mechanical stability of DNA nanowires in charge transport experiments is a requisite for identifying intrinsic issues responsible for long range charge transfers. By merging density-functional-theory-based calculations and model-Hamiltonian approaches, we have studied DNA quantum transport during the stretching-twisting process of poly(GC) DNA oligomers. During the stretching process, local maxima in the charge transfer integral t between two nearest-neighbor GC pairs arise from the competition between stretching and twisting. This is reflected in local maxima for the conductance, which depend very sensitively on the coupling to the electrodes. In the case of DNA-electrode couplings smaller than t, the conductance versus stretching distance saturates to plateau in agreement with recent experimental observations.