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Dr. Mohamed Mostafa Fadlallah Elabd :: Publications:

Electronic transport properties of (fluorinated) metal phthalocyanine
Authors: M M Fadlallah, U Eckern, A H Romero and U Schwingenschlögl
Year: 2015
Keywords: phthalocyanine, charge transport, spin transport, magnetic moment, density functional theory
Journal: New journal of physics
Volume: 18
Issue: Not Available
Pages: 013003
Publisher: IOP
Local/International: International
Paper Link:
Full paper Mohamed Mostafa Fadlallah Elabd_M.M.Fadlallah.pdf
Supplementary materials Not Available

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.

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