Understanding the Molecule-Electrode Interface for Molecular Spintronic Devices: A Computational and Experimental Study.

Lidia Rosado Piquer Raquel Royo Sánchez Eva Carolina Sañudo Jorge Echeverría

Published in: Molecules (Basel, Switzerland) (2018)

A triple-decker SYML-Dy2 single-molecule magnet (SMM) was synthetized and grafted onto the surface of iron oxide nanoparticles (IO-NPs) coated by an oleic acid monolayer. The magnetism of the SYML-Dy2 complex, and the hybrid system, NP-Dy2, were studied by a superconducting quantum interference device (SQUID). Density functional theory (DFT) calculations were carried out to study both the energetics of the interaction between SYML-Dy2 complex to the organic capping, and the assembly presented by the oleic acid chains.

Keyphrases

single molecule
density functional theory
molecular dynamics
iron oxide nanoparticles
atomic force microscopy
living cells
molecular dynamics simulations
quantum dots
crystal structure