Spin transport properties of 3d transition metal(II) phthalocyanines in contact with single-walled carbon nanotube electrodes

Physical Chemistry Chemical Physics : PCCP
Xin ShenShimin Hou

Abstract

The spin transport properties of a series of 3d transition metal(ii) phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu and Zn) sandwiched between two semi-infinite armchair single-walled carbon nanotube electrodes are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with spin density functional theory. Our calculations show that among the six molecules only MnPc and FePc can act as nearly perfect spin filters and at the same time have a large transmission around the Fermi level. This is dominated by the highest occupied molecular orbital (HOMO) of the corresponding MPc molecule. In contrast to the other four MPc molecules, whose HOMO is the a(1u) orbital located over the Pc ring, the HOMO of MnPc and FePc is a doubly degenerate pi-type orbital composed of the 3d(xz) and 3d(yz) atomic orbitals of the metal center. The spin polarization of MnPc and FePc is independent of the size of the SWCNT electrodes and can be tuned by chemisorption at the metal center, demonstrating that MPc and carbon nanotubes are a promising materials platform for applications in molecular spintronics.

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Citations

Jul 14, 2011·Journal of the American Chemical Society·Vihar P Georgiev, John E McGrady
Feb 2, 2011·The Journal of Chemical Physics·X H ZhengZ Zeng
Feb 9, 2016·Physical Chemistry Chemical Physics : PCCP·Vu Thi Thu HuongMinh Tho Nguyen
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·S CarlottoM Casarin
Dec 1, 2017·Physical Chemistry Chemical Physics : PCCP·Vu Thi Thu HuongMinh Tho Nguyen
May 9, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Feifei LiQunxiang Li
Feb 21, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Tobias BirnbaumGeorgeta Salvan
Jan 5, 2018·Physical Chemistry Chemical Physics : PCCP·Dongqing ZouDesheng Liu
May 23, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Nicolás Montenegro-PohlhammerGloria Cárdenas-Jirón
Dec 3, 2020·Chemistry : a European Journal·Iulia CojocariuClaus Michael Schneider
Nov 30, 2019·The Journal of Physical Chemistry Letters·Yingjie JiangYongyuan Jiang

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