Electronic transport properties of (fluorinated) metal phthalocyanine

TL;DR

This study uses density functional theory to analyze how fluorination affects the magnetic and electronic transport properties of metal phthalocyanines in contact with gold wires, revealing potential for sensor applications.

Contribution

It provides new insights into the impact of fluorination on magnetic moments and conductance in metal phthalocyanines, including their interaction with leads, supported by theoretical calculations.

Findings

Fluorination significantly modifies magnetic moments.

Conductance values align well with experimental data.

High spin filter efficiency observed for silver-based molecules.

Abstract

The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F$_{16}$MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.