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An ab initio Green's function study of the electron transport properties ofthe selected metal-porphyrin complexes has been performed. Transmission spectraand current-voltage dependence have been calculated for the porphyrin moleculelocated between gold electrodes in the presence of interaction with metalatoms, which are most common in biochemistry (Fe(II), Fe(III), Mn(II), andZn(II)). It was shown that the estimated Fermi level almost coincides with theLUMO level of Fe(II)-porphyrin and Fe(III)-porphyrin, resulting in significantconductance at small voltage biases. Conductance of Mn(II)-porphyrin andZn(II)-porphyrin are much lower, and decrease from Mn to Zn. It was confirmedthat performing spin-unrestricted calculations is essential to accountsplitting of the original molecular orbitals levels. Preformed calculationsdemonstrate the principal possibility of experimental realization of porphyrinbased nanosensors.

Quantum Transport in Metalporphyrins. An ab initio Green's function approach to nanosensors design