Effects of Structural and Central Metal Ions Modification on the Electronic Transport Properties of Porphyrin Molecular Junctions

We investigate the electronic transport properties of molecular devices constructed by porphyrin modulated with central metal ions by applying the elastic scattering Greens function theory approach in combination with the hybrid density functional theory. The effect of the porphyrin center metal ions and the twisting of the middle benzene rings on the electronic transport properties of the molecular devices is considered in detail. The results show that the the center metal ions can enhance the coupling of the molecule and electrode, while the twisting of the middle benzene rings is of a opposite effect.