The performance of Cu-mediated metal-DNA parts for nanowires: DFT and NEGF-DFT studies

The optimized structures of Cu-mediated metal-DNA parts formed from pyridine(pyridine-2,6-dicarboxylato)copper(II) (Dipic-Cu-Py), pyridine(pyridine-2,6-dicarboxamido)copper(II) (Dipam-Cu-Py), bis(8-hydroxyquinolinato)copper(II) (HQ-Cu-HQ), and N,N′‐ethylenebis(salicylideneiminato)copper(II) (Sal-Cu-Sal) complexes were determined by B3LYP functional with 6-311++G(d,p)-LANL2DZ (Cu) basis sets. The geometric parameters of the mentioned molecules...