Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions

Tavazza, Francesca; Levine, Lyle E.; Chaka, Anne M.

doi:10.1063/1.3200957

Cited by 43 publications

(70 citation statements)

References 65 publications

(53 reference statements)

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“…The above discussion shows that, while the presence of the cluster-derived structures in the break junction is a robust phenomenon as follows from a number of works, [23][24][25][26][27][28]35 the particular shape of the conductance change is a much more subtle effect depending on the exact properties of the system at hand. 61,62 Thus, from the experimental point of view, the evidence for clustering should come from the observation of the resonant structures in transmission.…”

Section: Cluster Formation and Conductancementioning

confidence: 82%

“…Although the calculations were performed for sodium nanowires, several works point out the possibility of cluster formation for various metals forming a break junction. [23][24][25][26][27][28]35 From the point of view of the electronic structure, the energies of the highest occupied molecular orbital and the lowest unoccupied molecular orbital of a finite-size cluster should be close (within a few-eV range) to the Fermi energy of the corresponding metal. It is highly possible that the energy position of the resulting resonances with respect to the Fermi level will resemble that found in the present work, 43 with similar effects on the conductance and on the differential conductance.…”

Section: Discussionmentioning

confidence: 99%

“…Classical and semiclassical methodologies have been used along with ab initio calculations based on density-functional theory (DFT). [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] The latter, in particular when combined with electronic transport calculations, [20][21][22][23] provides the most advanced description of the system, allowing direct connection with experimental data. However, DFT-based calculations are computationally extremely demanding, which severely limits the number of atoms (the size of the break junction) that can be addressed.…”

Section: Introductionmentioning

confidence: 99%

“…The latter phenomenon is of quite general nature, as it not only happens for the stretched Na nanowires [24][25][26]35 but has also been reported for gold nanowires. 23,27,28 The present paper is organized as follows. Section II introduces the system under study and presents a brief outline of the theoretical methods.…”

Section: Introductionmentioning

confidence: 99%

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Clustering and conductance in breakage of sodium nanowires

et al. 2011

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We study the conductance during the elongation and breakage of Na nanowires described with the ultimate jellium model. A combined approach is used where the nanowire breakage is simulated self-consistently within the density-functional theory, and the wave packet propagation technique is applied for ballistic electron transport. For certain conditions the breakage of the nanowire is preceded by formation of clusters of magic size in the break junction. This affects the conductance G, in particular the shape of the G = 3G 0 to G = G 0 (=2e 2 /h) step upon elongation. The observed trends can be explained as due to the transient trapping of ballistic electrons inside the cluster, leading to a resonant character of the electron transport through the break junction. The cluster-derived resonances appear as peak structures in the differential conductance which may serve as an experimental signature of clustering.

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Section: Cluster Formation and Conductancementioning

confidence: 82%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Clustering and conductance in breakage of sodium nanowires

et al. 2011

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“…[1][2][3][4][5][6][7][8][9][10][11][12] In addition, the reproducible breaking strength of Au SACs make them promising candidates for intrinsic force calibration standards. 13 All Au SACs are formed by a ductile thinning process during tensile deformation. [14][15][16][17][18][19] Considerable modeling work has been devoted to the investigation of such wires, with particular attention to the relationship between wire thinning and conductance values.…”

Section: Introductionmentioning

confidence: 99%

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

2010

Self Cite

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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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Formation of icosahedral nanowires

Fujita

Kurokawa

Sakai

2016

Physica Status Solidi (b)

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An icosahedral nanowire (INW) is a one‐dimensional structure where a single atom and a five‐membered ring are alternating to form a −1−5−1−5−1− stacking. The 1−5−1−5−1 segment of this stacking forms an icosahedron and constitutes the unit cell of an INW. In molecular dynamics (MD) simulations of stretching of metal nanowires (NWs), INWs are frequently formed at their deformation necks. Previous simulations found that the formation of INWs is more favored for thin NWs than thick NWs. To closely investigate this size dependence of INW formation, we have carried out stretching simulations of Mg NWs and examined the creation of icosahedral arrangement of atoms at their deformation necks. Our results show that thin NWs tend to produce slender necks, the atoms of which first become disordered and then rearrange themselves into an icosahedral arrangement. Thick nanowires rarely form such slender necks and this accounts for their low yield of INWs. We have also investigated a continuous and bond‐conserving process that converts the HCP arrangement of atoms into an icosahedral one. We found that the nearest‐neighbor bonds are not conserved and only a small fraction of nearest‐neighbor atoms in an icosahedral unit cell are initially nearest neighbors.

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Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions

Cited by 43 publications

References 65 publications

Clustering and conductance in breakage of sodium nanowires

Clustering and conductance in breakage of sodium nanowires

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

Formation of icosahedral nanowires

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