Electronic transport properties of (fluorinated) metal phthalocyanine
New journal of physics • 2015
Publication Information
Authors
M M Fadlallah, U Eckern, A H Romero and U Schwingenschlögl
Keywords
phthalocyanine, charge transport, spin transport, magnetic moment, density functional theory
Journal
New journal of physics
Publisher
IOP
Volume
18
Issue
Not Available
Pages
013003
publication.type
International
Paper Link
Open Link
Supplementary Materials
Not Available
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.
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