DNA-CNT Interactions and Gating Mechanism Using MD and DFT

DNA molecules are able to wrap carbon nanotubes (CNTs) in water solution, thus merging advantages of DNA chemistry with CNT physics as a natural way to design sensor devices. Using electrical means, a reversible semiconductor metallic behavior has been found in CNT DNA hybrid structures. Classical molecular dynamics simulations of the CNT-DNA wrapping process are performed. Then, structural conformations are analyzed by first-principles electronic structure methods; we correlate our results with previous experimental reports on carbon DNA complexes, providing complementary information to understand better their electrical behavior.