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Electronic transport properties of (fluorinated) metal phthalocyanine

New journal of physics • 2015
العودة
معلومات البحث
المؤلفون M M Fadlallah, U Eckern, A H Romero and U Schwingenschlögl
الكلمات المفتاحية phthalocyanine, charge transport, spin transport, magnetic moment, density functional theory
المجلة العلمية New journal of physics
الناشر IOP
المجلد 18
العدد Not Available
الصفحات 013003
publication.type International
رابط البحث Open Link
المواد المرفقة Not Available
الملخص
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.