Abstract
The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (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 F16MPc) 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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 013003 |
| Journal | New Journal of Physics |
| Volume | 18 |
| Issue number | 1 |
| DOIs | |
| State | Published - Dec 22 2015 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: We thank A A Maarouf, I Rungger, and C Schuster for fruitful discussions, and acknowledge financial support by the Deutsche Forschungsgemeinschaft (through TRR 80). AHR acknowledges the support by the Marie Curie Actions from the European Union in the international incoming fellowships (grant PIIFR-GA-2011-911070), and the Donors of the American Chemical Society Petroleum Research Fund under contract 54075-ND10 for partial support of this research. Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).