Signature of Atomic Structure in the Quantum Conductance of Gold Nanowires

Rodrigues, Varlei; Fuhrer, Tobias; Ugarte, D.

doi:10.1103/physrevlett.85.4124

Cited by 406 publications

(493 citation statements)

References 29 publications

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“…During this process a one-dimensional bridge appears, which then elongates, narrows and breaks. Experimentally such bridges were formed for Au, 32 Pt, 33 and Ir. 34 With respect to the bulk materials these free-standing nanowires are of course unstable, but when some "magic geometries" are reached, wires with lengths of about 15 nm and long lifetimes were reported.…”

Section: A Gold Nanowire Au(60)mentioning

confidence: 99%

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

2005

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We present an implementation of the full-potential linearized augmented plane-wave ͑FLAPW͒ method for carrying out ab initio calculations of the ground state electronic properties of ͑magnetic͒ metallic nanowires and nanotubes based on the density-functional theory ͑DFT͒. The method is truly one-dimensional, uses explicitly a wire geometry and is realized as an extension of the FLEUR code. It includes a wide variety of chiral symmetries known for tubular and other one-dimensional systems. A comparative study shows that in this geometry computations are considerably faster than the widely used supercell approach. The method was applied to some typical model structures explored in the field of nanospintronics: the gold nanowire Au͑6,0͒, the free-standing Fe monowire, and the hybrid structure Fe@Au͑6,0͒. Their atomic structures are determined by total energy minimization and force calculations. We calculated the magnetic properties including the magnetocrystalline anisotropy energies, the band structures, and densities of states in these systems using the local density approximation ͑LDA͒ and the generalized gradient approximation ͑GGA͒ to the DFT. The results agree nicely with the data available in the literature. We found that Fe wires are ferromagnetic and are prone to a Peierls dimerization. The Fe filled gold nanotube shows a large negative spin polarization at the Fermi level, which makes this structure a possible candidate for spin-dependent transport applications in the field of spintronics. The Au tube encasing the Fe wire changes the magnetization direction of the Fe wire and increases the magnetocrystalline anisotropy energy by an order of magnitude.

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Section: A Gold Nanowire Au(60)mentioning

confidence: 99%

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

2005

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“…High-resolution transmission electron microscopy ͑HRTEM͒ enables us to observe the atomic configuration directly. [40][41][42][43][44][45][46][47][48][49][50] However, the electrical and mechanical properties of Pt ASWs have not been related directly to the atomic configuration observed by HRTEM.…”

Section: Introductionmentioning

confidence: 99%

Atomic configuration, conductance, and tensile force of platinum wires of single-atom width

Kizuka

Monna

2009

Phys. Rev. B

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Platinum ͑Pt͒ wires of single-atom width were produced by the retraction of a Pt nanotip from contact with a Pt plate at room temperature inside a transmission electron microscope. The distance between the nanotip and the plate was controlled using a conductance feedback system, as a result of which wires showing certain conductance values were observed continuously by in situ lattice imaging. Simultaneously, the force acting on the wires was measured using a function of atomic force microscopy. The tip-plate distance was also increased with a constant speed, and the atomic configuration, force, and conductance were similarly investigated. The single-atom-width Pt wires were found to exhibit straight shapes with an interatomic distance of 0.28Ϯ 0.03 nm. The wires were stable at a tensile force of approximately 1 nN; the observed interatomic distance resulted from elastic expansion. The present study demonstrated experimental evidence for the relationship between wire length and conductance; the wires extend from a three-atom length to a five-atom length as the selected feedback conductance decreases from 2.0 to 0.5G 0 ͑where G 0 =2e 2 / h, e being the charge of an electron and h Planck's constant͒. Contacts exhibiting a conductance of 3.0G 0 were two-atom-width contacts. In a conductance histogram constructed from the simple retraction, only one peak was observed at 1.3G 0 . Thus, it was found that the conductance of single-atom-width Pt wires is less than 3.0G 0 , with 1.3G 0 being that of the most-stable state.

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“…Recent transmission electron microscopy and break junction data showed that unit conductance (in unit of G 0 = 2e 2 /h) corresponds to tip-suspended wires segments consisting of a single monatomic strand [2,3,4]. At sufficiently low voltage, the conductance of these wires is ballistic.…”

Section: Introductionmentioning

confidence: 99%

Phonons softening in tip-stretched monatomic nanowires

2003

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It has been shown in recent experiments that electronic transport through a gold monatomic nanowire is dissipative above a threshold voltage due to excitation of phonons via the electron-phonon interaction. We address that data by computing, via density functional theory, the zone boundary longitudinal phonon frequency of a perfect monatomic nanowire during its mechanical elongation. The theoretical frequency that we find for an ideally strained nanowire is not compatible with experiment if a uniformly distributed stretch is assumed. With the help of a semiempirical Au-Au potential, we model the realistic nanowire stretching as exerted by two tips. In this model we see that strain tends to concentrate in the junctions, so that the mean strain of the nanowire is roughly one half of the ideal value. With this reduced strain, the calculated phonon softening is in much better agreement with experiment.

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Signature of Atomic Structure in the Quantum Conductance of Gold Nanowires

Cited by 406 publications

References 29 publications

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

Atomic configuration, conductance, and tensile force of platinum wires of single-atom width

Phonons softening in tip-stretched monatomic nanowires

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