Molecular electronics

In the foreseeable future, the functionality of electronic devices will rely on the quantum conduction of nanoscopic regions composed of a number of atoms that can range between several thousands down to a single one. The ultimate limit in this miniaturization process is represented by metallic nanocontacts or atomic contacts. In this regard, the most promising research field within nanoscale electronics is probably what is known as molecular electronics. The main goal of molecular electronics is to fabricate functional units for electronic circuits out of very stable and well-characterized molecules such as porphyrins, phtalocyanines, fullerenes, PAH's (polycyclic aromatic hydrocarbons) or even molecules as large as carbon nanotubes. Graphene deserves attention on its own.

Some representative publications:

• A group-theoretic approach to the origin of chirality-induced spin selectivity in non-magnetic molecular junctions, W. Dednam, M.A. García-Blázquez, L.A. Zotti, E.B. Lombardi, C. Sabater, and J. J. Palacios, ACS Nano 17, 6452−6465 (2023).

• Refined electron-spin transport model for single-element ferromagnetic systems: Application to nickel nanocontacts, W Dednam, C Sabater, O Tal, JJ Palacios, AE Botha, MJ Caturla, Physical Review B 102 (24), 245415 (2020).

• Kondo effect and spin quenching in high-spin molecules on metal substrates, D. Jacob, M. Soriano, J.J. Palacios, Physical Review B 88, 134417 (2014).

• Critical comparison of electrode models in density functional theory based quantum transport calculations, Jacob, D.; Palacios, J. J., Journal of Chemical Physics 134, 044118 (2011)

• The Kondo effect in ferromagnetic atomic contacts, Calvo, M. R.; Fernandez-Rossier, J.; Palacios, J. J.; et al., Nature 458, 1150 (2009).

• First-principles phase-coherent transport in metallic nanotubes with realistic contacts, J. J. Palacios, AJ Pérez-Jiménez, E Louis, E SanFabián, JA Vergés, Phys. Rev. Lett. 90, 106801 (2003).

• Fullerene-based molecular nanobridges: A first-principles study, Palacios, J. J.; Perez-Jimenez, A. J.; Louis, E.; et al., Physical Review B 64, 115411 (2001).