TY - JOUR
T1 - Electronic transport properties of (fluorinated) metal phthalocyanine
AU - Fadlallah, M M
AU - Eckern, U
AU - Romero, A H
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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).
PY - 2015/12/22
Y1 - 2015/12/22
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/596863
UR - http://stacks.iop.org/1367-2630/18/i=1/a=013003?key=crossref.d14211e9ebbafdde38f75fd253452f4d
UR - http://www.scopus.com/inward/record.url?scp=84957555066&partnerID=8YFLogxK
U2 - 10.1088/1367-2630/18/1/013003
DO - 10.1088/1367-2630/18/1/013003
M3 - Article
SN - 1367-2630
VL - 18
SP - 013003
JO - New Journal of Physics
JF - New Journal of Physics
IS - 1
ER -