An ultrastable platform for the study of single-atom chains

Smith, Deane K.; Pratt, Jon R.; Tavazza, Francesca; Levine, Lyle E.; Chaka, Anne M.

doi:10.1063/1.3369584

Cited by 12 publications

(14 citation statements)

References 51 publications

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“…Definitive tests of this connection require quantum-mechanics-based simulations of electron transport within these deformed nanowires and direct comparison with experimental conductance measurements obtained under very similar conditions. 61 It is also important to note that a recent theoretical study by Ke et al 45 showed that simple rotational deformations of an infinite length, zigzagged SAC with constant lattice parameter lead to pronounced changes in the band structure and the opening and closing of a large band gap. Our findings confirm this dependence of the gap on the rotational arrangement of SAC atoms: using structure C in Fig.…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…All of these findings agree with experimental structural observations, 19 as well as with measures of conductance for Au NWs, where very similar plateaus for the quantum conductance are found before the single atom contact is broken, and after it has been broken and reformed again. 61 Lastly, electronic properties of all accessible intermediate structures were computed, and the opening of a small gap ͑about 0.4 eV͒ was found when a small amount of the previously reported 46 ZZ3 + 5 structure developed during elongation. This is a much smaller gap than that found for the ideal, infinite ZZ3 + 5 structure ͑1.3 eV͒, 46 but it was obtained using much more realistic structural and elastic strain conditions.…”

Section: Introductionmentioning

confidence: 99%

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Structural changes during the formation of gold single-atom chains: Stability criteria and electronic structure

2010

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Under tensile deformation, Au nanowires ͑NWs͒ elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using static densityfunctional theory, with particular attention paid to their behavior under load. The accessibility of these structures and their stability under load are found to be key factors governing the morphological evolution of the NW, while the ground-state energy of the unstrained structures does not correlate well with the observed behavior. Reverse loading conditions are also studied, where a NW is first deformed in tension and then deformed in compression. Again, accessibility and stability under load are the key criteria for predicting the evolution of the NW. Finally, electronic structure studies show abrupt opening and closing of small band gaps during tensile deformation, possibly explaining conductance oscillations observed experimentally. An analysis of the orbital interactions responsible for this unusual band-gap behavior is presented.

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Section: Electronic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural changes during the formation of gold single-atom chains: Stability criteria and electronic structure

2010

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“…Understanding the mechanical properties and the mechanisms that control the conductance in atomic-scale wires is important both from a basic science standpoint and for applications in nanoelectronics and nano-devices. Numerous experimental studies [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] have been conducted to characterize the mechanical properties and the conductance of silver nanowires during elongation. In these experimental systems, the silver NW is elongated and thinned down to a single atom chain (SAC) in a high vacuum chamber, at ≈4 K. During wire thinning, the conductance is continuously 1 On sabbatical leave from the Nuclear Research Center Negev.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of the mechanical and transport properties of pure and contaminated silver nanowires

Barzilai¹,

Tavazza²,

Levine³

2013

J. Phys.: Condens. Matter

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The mechanical properties and conductance of contaminated and pure silver nanowires were studied using density functional theory (DFT) calculations. Several nanowires containing O2 on their surfaces were elongated along two different directions. All of the NWs thinned down to single atom chains. In most simulations, the breaking force was not affected by the presence of the O2, and similar fracture strengths of ≈1 nN were computed for the pure and impure NWs. When the O2 became incorporated in the single atom chain, the fracture occurred at the Ag-O bond and a lower fracture strength was found. All of the simulations showed that the impurity interacted with the silver atoms to reduce the electron density in its nearby vicinity. A variety of conductance effects were observed depending on the location of the impurity. When the impurity migrated during the elongation to the thinnest part of the NW, it reduced the conductance significantly, and an ≈1 G0 conductance (usually associated with a single atom chain) was calculated for three- and two-dimensional structures. When the impurity was adjacent to the single atom chain, the conductance reduced almost to zero. However, when it stayed far from the thinnest part of the NW, the impurity had only a small influence on the conductance.

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“…Mechanically controlled breakjunctions (MCBJs) [11] are perhaps the most popular method for achieving the required atomic scale structures, and allow quantized conduction to be observed even at room temperature, but typical lifetimes are only milliseconds. [11,12] The behaviour of MCBJs can sometimes be emulated via electromigration processes in metallic devices, [13] but in many cases quantization is not observed. [14] We randomly deposit pre-formed 7nm tin clusters between pairs of electrical contacts.…”

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confidence: 99%