First-principles Simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance

Abstract

The evolution of the structure and conductance of an Al nanowire subject to a tensile stress has been studied by first-principles total-energy simulations. Our calculations show the correlation between discontinuous changes in the force (associated to changes in the bonding structure of the nanowire) and abrupt modifications of the conductance as the nanowire develops a thinner neck, in agreement with the experiments. We reproduce the characteristic increase of the conductance in the last plateau, reaching a value close to the conductance quantum $G_0=2e^2/h$ before the breaking of the nanowire. A dimer defines the contact geometry at these last stages, with three channels (one dominant) contributing to the conductance.

4 pages, 4 figures

References in corpus (1)

• Quantum properties of atomic-sized conductors

Cited by in corpus (20)

• Structure and conductance histogram of atomic-sized Au contacts
• High-bias stability of monatomic chains
• Theoretical analysis of the conductance histograms and structural properties of Ag, Pt and Ni nanocontacts
• Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
• Anderson localization in carbon nanotubes: defect density and temperature effects
• Role of heating and current-induced forces in the stability of atomic wires
• H${}_2$ dissociation over Au-nanowires and the fractional conductance quantum
• Coulomb blockade in electron transport through a C${}_{60}$ molecule from first principles
• Interference and k-point sampling in the supercell approach to phase-coherent transport
• Critical comparison of electrode models in density functional theory based quantum transport calculations
• Theoretical study of the conductance of ferromagnetic atomic-sized contacts
• Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law
• Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
• Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach
• Ballistic resistivity in aluminum nanocontacts
• Current-induced energy barrier suppression for electromigration from first principles
• Conduction eigenchannels of atomic-sized contacts: Ab initio KKR Green's function formalism
• Transport properties of single atoms
• Conduction Channels of One-Atom Zinc Contacts
• Metallic properties of magnesium point contacts