Electronic transport properties of (fluorinated) metal phthalocyanine

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 corr...

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Bibliographic Details
Published in:New journal of physics 2016-01, Vol.18 (1), p.13003
Main Authors: Fadlallah, M M, Eckern, U, Romero, A H, Schwingenschlögl, U
Format: Article
Language:English
Subjects:
31.15.ae
charge transport
Chemical sensors
Chromium
Cobalt
Copper
Density functional theory
Electron transport
Fluorination
Iron
magnetic moment
Magnetic moments
Magnetic properties
Manganese
Metal phthalocyanines
Nickel
Organic chemistry
phthalocyanine
Physics
Resistance
Silver
spin transport
Titanium
Transport properties
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Summary: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.
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/18/1/013003