Modelling the effect of structure and base sequence on DNA molecular electronics

Abstract

DNA is a material that has the potential to be used in nanoelectronic devices as an active component. However, the electronic properties of DNA responsible for its conducting behaviour remain controversial. Here we use a self-consistent quantum molecular dynamics method to study the effect of DNA structure and base sequence on the energy involved when electrons are added or removed from isolated molecules and the transfer of the injected charge along de molecular axis when an electric field is applied. Our results have shown that the DNA molecules of poly(C)-poly(G) on B-form and poly(A)-poly(T) on A-form have the highest energy released when one electron is added or removed from them and their Z-form has the lowest energy released. Besides, when an electric field is applied to a charged DNA molecule along its axis there is electron transfer through the molecule, regardless of the number and sign of the injected charge, the molecular structure and the base sequence. Results from these simulations provide useful information that is hard to obtain from the experiments and needs to be considered for a further modelling aiming to improve charge transport efficiency in nanoelectronic devices based on DNA.