The conductance through short DNA molecules connected to gold electrodes is studied with density functional theory and nonequilibrium Green's function method combined with density functional theory. The anchoring of the molecules to the electrodes is investigated, and in addition to the covalent S-Au bond, weak interactions between the aromatic heterocyclic bases and the electrodes are found. These weak interactions are important for the electron transport through DNA molecules. A tunneling mechanism is suggested, and the conductive properties of the nucleotides in a metal-molecule-metal junction are compared. Different four-nucleotide DNA sequences are investigated. A significant value for the current, 20 pA, is calculated for 1.5 V applied bias for a DNA sequence consisting of guanine and cytosine nucleotides. It is shown that adenine-thymine nucleotide pairs introduce potential barriers for the electron transport and therefore significantly decline the conductance. The obtained results are compared with recent experimental observations (Nanotechnology2009, 20, 115502) and confirm the possibility for electron transport through DNA molecules as well as provide an explanation for the reduced conductance through DNA sequences, which contain adenine-thymine nucleotide pairs. The results are compared with a previous theoretical study, performed with the extended Hückel method (ChemPhysChem2003, 4, 1256), which reports low conductance for DNA molecules. The difference in the conclusions is due to the applied bias self-consistent field calculations used in the recent study, which take into account the changes of the transmission probabilities with the bias.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films