Clustering and conductance in breakage of sodium nanowires

Zugarramurdi, A.; Borisov, Andrei G.; Zabala, Nerea; Chulkov, Eugene V.; Puska, Martti J.

doi:10.1103/physrevb.83.035402

Cited by 4 publications

(4 citation statements)

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“…mations and stochastic rearrangements. In this process, well-ordered structures can be formed in the junction, associated to nanowires with stable magic radii [25,37], a clear example of which is observed in panel F. Our simulation is in line with previous approaches studying the breaking of metallic nanowires [24,25,[38][39][40].…”

supporting

confidence: 89%

Quantized Evolution of the Plasmonic Response in a Stretched Nanorod

et al. 2015

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Quantum aspects, such as electron tunneling between closely separated metallic nanoparticles, are crucial for understanding the plasmonic response of nanoscale systems. We explore quantum effects on the response of the conductively coupled metallic nanoparticle dimer. This is realized by stretching a nanorod, which leads to the formation of a narrowing atomic contact between the two nanorod ends. Based on first-principles time-dependent density-functional-theory calculations, we find a discontinuous evolution of the plasmonic response as the nanorod is stretched. This is especially pronounced for the intensity of the main charge-transfer plasmon mode. We show the correlation between the observed discontinuities and the discrete nature of the conduction channels supported by the formed atomic-sized junction.

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confidence: 89%

Quantized Evolution of the Plasmonic Response in a Stretched Nanorod

et al. 2015

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“…Within the ASC approximation, the dimensionality of the system is reduced to two-dimensions (2D) by considering that the projectile feels an average potential along the incidence direction. As already discussed in the literature [27,28] this approximation holds whenever the projectile feels a quasi-periodic potential and follows trajectories that are nearly parallel to the surface [29], i.e., whenever the condition a (ðE i =tanh i Þ=ðdV 3D =dZÞ is fulfilled [30] -a being the lattice constant, E i and h i the incidence energy and polar angle, respectively, and dV 3D =dZ the variation of the three-dimensional potential over Z (see Fig. 1 for coordinates definition).…”

Section: Introductionmentioning

confidence: 89%

Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence

Muzas

Gatti

Martín

et al. 2016

Nuclear Instruments and Methods in Physics Research Section B:

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International audienceDescribing diffraction of atomic and molecular projectiles at fast grazing incidence presents a realchallenge for quantum theoretical simulations due to the high incidence energy (100 eV–1 keV) usedin experiments. This is one of the main reasons why most theoretical simulations performed to dateare based on reduced dimensional models. Here we analyze two alternatives to reduce the computationaleffort, while preserving the real dimensionality of the system. First, we show that grazing incidenceconditions are already fulfilled for incidence angles 6 5 degrees, i.e., incidence angles higher than those typicallyused in experiments. Thus, accurate comparisons with experiment can be performed considering diffrac-tion at grazing incidence, but with smaller total incidence energies, whilst keeping the same experimen-tal normal energy in the calculations. Second, we show that diffraction probabilities obtained at fastgrazing incidence are fairly well reproduced by simulations performed at slow normal incidence. Thislatter approach would allow one to simulate several experimental spectra, measured at the same normalincidence energy for several incidence crystallographic directions, with only one calculation. Thisapproach requires to keep the full dimensionality of the system

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“…In the first step our model calculations are applied to various lengths of the freely suspended monoatomic linear sodium wires (ML-NaW), as nanojunctions between one-dimensional semiinfinite atomic leads of the same material. These calculations are motivated by the fact that the MLNaW nanojunctions, which have been investigated previously using other methods [11], [12], [26], [37], [38], are known as good benchmark systems for electronic conductance calculations [21], [39]. This initial analysis is hence carried out in order to demonstrate the correctness and functionality of the PFMT method by comparing with previous results.…”

Section: Introductionmentioning

confidence: 99%

Electronic conductance via atomic wires: a phase field matching theory approach

Szczęśniak

Khater

2012

Eur. Phys. J. B

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A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.PACS number(s): 73.63. Nm, 03.65.Fd, 31.15.xf

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Clustering and conductance in breakage of sodium nanowires

Cited by 4 publications

References 65 publications

Quantized Evolution of the Plasmonic Response in a Stretched Nanorod

Quantized Evolution of the Plasmonic Response in a Stretched Nanorod

Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence

Electronic conductance via atomic wires: a phase field matching theory approach

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