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Single Molecule Electronics and Devices
Sensors 2012, 12(7), 8438-8446; doi:10.3390/s120708438

Half-Metallic Properties of Single-Walled Polymeric Manganese Phthalocyanine Nanotubes

1 School of Physics & Electronic Engineering, Sichuang Mianyang Normal University, Mianyang 621000, China 2 Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China
* Author to whom correspondence should be addressed.
Received: 8 May 2012 / Revised: 11 June 2012 / Accepted: 12 June 2012 / Published: 25 June 2012
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We present a theoretical study of the electronic and magnetic properties of single-walled manganese phthalocyanine (MnPc) nanotubes which can be thought of as rolled-up ribbons of the two-dimensional (2D) polymeric MnPc sheet. Our density functional theory calculations show that all of the MnPc nanotubes investigated here are half-metals with 100% spin polarization around the Fermi level. Following the increase of the tube diameter, the number of spin-down energy bands of MnPc nanotubes is always increased while the spin-up band gap of MnPc nanotubes approaches that of the 2D MnPc sheet in an oscillatory manner. Because the half-metallic character of MnPc nanotubes is deeply rooted in the distribution of electrons in the energy bands dominated by the Mn 3d atomic orbitals, adsorption of CO molecules on the Mn ions leads to a redistribution of electrons in the Mn 3d orbitals and thus can tune precisely the spin state and electronic transport properties of MnPc nanotubes, demonstrating promising applications of MnPc nanotubes in future molecular spintronics and single-molecule sensors.
Keywords: MnPc nanotubes; half-metal; sensor; molecular spintronics; density functional theory MnPc nanotubes; half-metal; sensor; molecular spintronics; density functional theory
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Jiang, H.; Bai, M.; Wei, P.; Sun, L.; Shen, Z.; Hou, S. Half-Metallic Properties of Single-Walled Polymeric Manganese Phthalocyanine Nanotubes. Sensors 2012, 12, 8438-8446.

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