Spin-filtering effect in the transport through a single-molecule magnet Mn12 bridged between metallic electrodes

Barraza‐Lopez, Salvador; Park, Kyungwha; García‐Suárez, Víctor M.; Ferrer, Jaime

doi:10.1063/1.3072789

Cited by 28 publications

(42 citation statements)

References 26 publications

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“…Both π -π stacking and van der Waals interactions make major contributions to binding energies and therefore we include both effects by using the density functional theory (DFT) package SIESTA 24 (which compares well with other implementations of DFT [25][26][27][28][29][30][31], and a recently developed van der Waals density functional (vdW-DF), [32][33][34] which uses the revPBE35 revised version of the Perdew, Burke, and Ernzerhof generalised-gradient approximation exchange-correlation functional. 35 The vdW-DF used in SIESTA is a universal nonlocal density functional applicable to arbitrary geometries 36 and has been benchmarked recently by Carter and Rohl.…”

Section: Methodsmentioning

confidence: 99%

A study of planar anchor groups for graphene-based single-molecule electronics

Bailey¹,

Visontai²,

Lambert³

et al. 2014

The Journal of Chemical Physics

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Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. To identify families of stable planar anchor groups for use in single molecule electronics, we report detailed results for the binding energies of two families of anthracene and pyrene derivatives adsorbed onto graphene. We find that all the selected derivatives functionalized with either electron donating or electron accepting substituents bind more strongly to graphene than the parent non-functionalized anthracene or pyrene. The binding energy is sensitive to the detailed atomic alignment of substituent groups over the graphene substrate leading to larger than expected binding energies for -OH and -CN derivatives. Furthermore, the ordering of the binding energies within the anthracene and pyrene series does not simply follow the electron affinities of the substituents. Energy barriers to rotation or displacement on the graphene surface are much lower than binding energies for adsorption and therefore at room temperature, although the molecules are bound to the graphene, they are almost free to move along the graphene surface. Binding energies can be increased by incorporating electrically inert side chains and are sensitive to the conformation of such chains. © 2014 AIP Publishing LLC.

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Section: Methodsmentioning

confidence: 99%

A study of planar anchor groups for graphene-based single-molecule electronics

Bailey¹,

Visontai²,

Lambert³

et al. 2014

The Journal of Chemical Physics

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“…Even though the Mn 12 is chemically bonded to the Au electrodes, the broadening of the relevant molecular orbitals is so small compared to its charging energy that the Kondo temperature is expected to be extremely low. In addition, these 14,15 and other calculations 16,17 demonstrate the importance of the internal magnetic degrees of freedom of the Mn 12 in electron transport, in contrast to typical quantum dots, regardless of the specific details of the coupling of the molecule to the electrodes.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, first-principles calculations of transport through an SMM were performed on a prototype SMM Mn 12 terminated with a thiol ͑-S͒ group within Au electrodes. [14][15][16] The calculations carried out in Refs. 14 and 15 suggest that the Mn 12 molecule can function as a spin filter with low bias voltage even with nonmagnetic electrodes.…”

Section: Introductionmentioning

confidence: 99%

Effects of bonding type and interface geometry on coherent transport through the single-molecule magnetMn12

et al. 2010

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We examine theoretically coherent electron transport through the single-molecule magnet Mn 12 , bridged between Au͑111͒ electrodes, using the nonequilibrium Green's function method and the density-functional theory. We analyze the effects of bonding type, molecular orientation, and geometry relaxation on the electronic properties and charge and spin transport across the single-molecule junction. We consider nine interface geometries leading to five bonding mechanisms and two molecular orientations: ͑i͒ Au-C bonding, ͑ii͒ Au-Au bonding, ͑iii͒ Au-S bonding, ͑iv͒ Au-H bonding, and ͑v͒ physisorption via van der Waals forces. The two molecular orientations of Mn 12 correspond to the magnetic easy axis of the molecule aligned perpendicular ͓hereafter denoted as orientation ͑1͔͒ or parallel ͓orientation ͑2͔͒ to the direction of electron transport. We find that the electron transport is carried by the lowest unoccupied molecular orbital ͑LUMO͒ level in all the cases that we have simulated. Relaxation of the junction geometries mainly shifts the relevant occupied molecular levels toward the Fermi energy as well as slightly reduces the broadening of the LUMO level. As a result, the current slightly decreases at low bias voltage. Our calculations also show that placing the molecule in the orientation ͑1͒ broadens the LUMO level much more than in the orientation ͑2͒ due to the internal structure of the Mn 12 . Consequently, junctions with the former orientation yield a higher current than those with the latter. Among all of the bonding types considered, the Au-C bonding gives rise to the highest current ͑about one order of magnitude higher than the Au-S bonding͒, for a given distance between the electrodes. The current through the junction with other bonding types decreases in the order of Au-Au, Au-S, and Au-H. Importantly, the spin-filtering effect in all the nine geometries stays robust and their ratios of the majority-spin to the minorityspin transmission coefficients are in the range of 10 3 -10 8 . The general trend in transport among the different bonding types and molecular orientations obtained from this study may be applicable to other single-molecule magnets.

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“…[14][15][16][17] Recent systematic ab initio calculations of the freestanding binary Mo 4−x Fe x clusters in the whole range of concentrations have shown that certain isomers can be good candidates for molecular electronic devices. 18 In particular, it has been shown that the stable linear isomer of Mo 2 Fe 2 is formed by two Fe atoms separated by a nearly nonmagnetic Mo dimer.…”

Section: Introductionmentioning

confidence: 99%

Charge and spin transport properties of Mo2X2(X= Fe,Co,Ni) molecular contacts

et al. 2012

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We present a first-principles study of the electronic and transport properties of linear clusters Mo 2 X 2 (X = Fe,Co,Ni), formed by two X atoms separated by a nearly nonmagnetic Mo dimer, connected to gold electrodes. Density functional theory, as implemented in the SIESTA code with the generalized gradient approximation, is used to determine the spin-polarized electronic structure of the molecular contact for relaxed distances. We show that the Mo 2 X 2 clusters anchored to the gold electrodes have two different magnetic states, corresponding to the spin isomers found in the freestanding environment, one of which has parallel magnetic coupling between the X atoms across the Mo dimer and another that has antiparallel coupling. The transmission coefficients, current-voltage characteristics, and conductivity are then computed with the SMEAGOL code for the two magnetic states. We show that this system presents spin-filtering properties and magnetoresistance driven by the magnetic state of the molecular contact.

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Spin-filtering effect in the transport through a single-molecule magnet Mn12 bridged between metallic electrodes

Cited by 28 publications

References 26 publications

A study of planar anchor groups for graphene-based single-molecule electronics

A study of planar anchor groups for graphene-based single-molecule electronics

Effects of bonding type and interface geometry on coherent transport through the single-molecule magnetMn12

Charge and spin transport properties of Mo2X2(X= Fe,Co,Ni) molecular contacts

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