Electronic properties of guanine-based nanowires

摘要

We present a first-principle study of the electronic and conductionproperties of a few classes of nanowires constituted of guanine (G) molecules,self-assembled in different geometries. We first analyze the effect of thevertical $\pi$-$\pi$ interaction in model G-stack columns. Then, we exploit theresults obtained from those models to interpret the features of realisticstacked and hydrogen-bonded structures, namely the guanine quadruple helicesand the planar ribbons. With respect to natural DNA, the different structuresas well as the inclusion of metal cations, drastically affect the bondingpattern among the bases, introducing novel features in the electronicproperties of the systems. These supramolecular G-aggregates, alternative toDNA, are expected to show intersting properties for molecular elec tronicsapplications.