Shell and supershell structures of nanowires: A quantum-mechanical analysis

Puska, Martti J.; Ogando, E.; Zabala, Nerea

doi:10.1103/physrevb.64.033401

Cited by 18 publications

(27 citation statements)

References 17 publications

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“…20,21 The results are shown in Fig. 1 as a function of the wire radius R. Here the radius is defined as the radius of the positive background charge in the SJ system with r s ϭ4.18a 0 and the same amount of charge per unit length.…”

Section: A Infinite Uniform Cylindrical Wiresmentioning

confidence: 99%

“…For the first term, the energy/volume ratio corresponds naturally to the homogeneous electron gas 42 with r s ϭ4.18a 0 . This view has been tested in clusters and nanowires [20][21][22] and it describes correctly the mean energy, i.e., without the characteristic oscillations due to the quantum confinement. We fit the self-consistently calculated total energy per unit length to a liquid-drop-model-type function.…”

Section: A Infinite Uniform Cylindrical Wiresmentioning

confidence: 99%

“…The results obtained with these methods are also enlightening, explaining the cohesive and electronic transport properties of nanowires, especially in the case of alkali metals with strong free-electron character. [20][21][22][23][24] The aim of this paper is to simulate the breaking of nanowires. For this purpose we choose the jellium model and the self-consistent electronic-structure calculations within the density-functional theory.…”

Section: Introductionmentioning

confidence: 99%

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Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model

Ogando¹,

Torsti

Zabala

et al. 2003

Phys. Rev. B

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We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electron structure. In this model the positive background charge deforms to follow the electron density and the energy minimization determines the shape of the system. However, we restrict the shape of the wires by assuming rotational invariance about the wire axis. First we study the stability of infinite wires and show that the quantum mechanical shell-structure stabilizes the uniform cylindrical geometry at given magic radii. Next, we focus on finite nanowires supported by leads modeled by freezing the shape of a uniform wire outside the constriction volume. We calculate the conductance during the elongation process using the adiabatic approximation and the WKB transmission formula. We also observe the correlated oscillations of the elongation force. In different stages of the elongation process two kinds of electronic structures appear: one with extended states throughout the wire and one with an atom-cluster like unit in the constriction and with well localized states. We discuss the origin of these structures.

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Section: A Infinite Uniform Cylindrical Wiresmentioning

confidence: 99%

Section: A Infinite Uniform Cylindrical Wiresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model

Ogando¹,

Torsti

Zabala

et al. 2003

Phys. Rev. B

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“…This formalism represents a considerable simplification compared to ab initio approaches 7,13,14,15,16 or even traditional jellium calculations, 32,33 and permits analytical results for the cohesion and stability of metal nanocylinders at finite bias.…”

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confidence: 99%

Stability of metal nanowires at ultrahigh current densities

Zhang

Bürki

Stafford³

2005

Phys. Rev. B

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We develop a generalized grand canonical potential for the ballistic nonequilibrium electron distribution in a metal nanowire with a finite applied bias voltage. Coulomb interactions are treated in the self-consistent Hartree approximation, in order to ensure gauge invariance. Using this formalism, we investigate the stability and cohesive properties of metallic nanocylinders at ultrahigh current densities. A linear stability analysis shows that metal nanowires with certain magic conductance values can support current densities up to 10 11 A/cm 2 , which would vaporize a macroscopic piece of metal. This finding is consistent with experimental studies of gold nanowires. Interestingly, our analysis also reveals the existence of reentrant stability zones-geometries that are stable only under an applied bias.

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“…30 Recently, also uniform cylindrical nanowires have been studied within the jellium model. [31][32][33] The paper is organized as follows: Sec. II gives a short review over experimental results for the system Na on Cu͑111͒, Sec.…”

Section: Introductionmentioning

confidence: 99%

Model study of adsorbed metallic quantum dots: Na on Cu(111)

et al. 2002

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We model electronic properties of the second-monolayer Na adatom islands ͑quantum dots͒ on the Cu͑111͒ surface covered homogeneously by the first Na monolayer. An axially symmetric three-dimensional jellium model, taking into account the effects due to the first Na monolayer and the Cu substrate, has been developed. The electronic structure is solved within the local-density approximation of the density-functional theory using a real-space multigrid method. The model enables the study of systems consisting of thousands of Na atoms. The results for the local density of states are compared with differential conductance (dI/dV) spectra and constant current topographs from scanning tunneling microscopy.

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Shell and supershell structures of nanowires: A quantum-mechanical analysis

Cited by 18 publications

References 17 publications

Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model

Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model

Stability of metal nanowires at ultrahigh current densities

Model study of adsorbed metallic quantum dots: Na on Cu(111)

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