Electronic and magnetic properties of porphyrin nanoribbons with chelated metals

Abstract

Advances in surface-assisted synthesis routes now allow for precise control in the preparation and modification of low-dimensional structures. The choice of molecular precursors plays a fundamental role in these processes since the structural details and properties of the resulting nanostructures directly depend on the molecular block used. From this perspective, units based on porphyrins have proven to be promising candidates for the construction of nanosystems with nontrivial geometry. In particular, efforts have been made to synthesize different arrangements of π-conjugated porphyrins. With this motivation, we use computational simulations to investigate the electronic and magnetic properties of nanoribbons constructed from the concatenation of π-extended porphyrins hosting transition metal atoms. We show that the binding energy of these systems and the specific way the electrons populate the d-shells are strongly influenced by the type of the transition metal. Furthermore, it was observed that most systems with chelated metals (except Ni and Zn) feature magnetic properties. The systems considered in this work have analogs in finite structures recently synthesized in the laboratory so the nanomaterials proposed here have a high potential to be produced in the near future.