Magnetic and electronic properties of porphyrin-based molecular nanowires

Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn). Our results indicate that Ni-PNW and Zn-PNW are nonmagneti...

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Bibliographic Details
Published in:AIP advances 2016-01, Vol.6 (1), p.015216-015216-8
Main Authors: Zheng, Jia-Jia, Li, Qiao-Zhi, Dang, Jing-Shuang, Wang, Wei-Wei, Zhao, Xiang
Format: Article
Language:English
Subjects:
ATOMIC FORCE MICROSCOPY
ATOMS
CATALYSTS
CHROMIUM
Copper
COUPLING
Coupling (molecular)
DENSITY FUNCTIONAL METHOD
Density functional theory
Energy storage
Ferromagnetism
MAGNETIC MATERIALS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MANGANESE
MATERIALS SCIENCE
MONOMERS
NANOWIRES
NICKEL
PORPHYRINS
SPIN
SPIN ORIENTATION
Spintronics
Transition metals
ZINC
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Summary:Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn). Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.4941073