Monte Carlo simulations for understanding the transport properties of metallic nanowires

REINAUDI, LUIS; NEGRE, CHRISTIAN F.A.; GIMENEZ, M. CECILIA

PHYSICA E

ELSEVIER SCIENCE BV

Año: 2020 vol. 124

1386-9477

We report the conductance calculation of metallic nanowires of different metals under the application of atensile force. The elongation induced by the tensile force was simulated by means of the canonical Monte Carlomethod combined with the embedded atom method to compute the energy of the system. We studied nanowirescomposed of Ag, Au, Pt and Cu. The conductance was calculated by means of the Landauer formula and thenon-equilibrium Green function formalism. As previously verified experimentally and using other simulationtechniques, the conductance is quantized. In addition to this, we have found that there is a strong correlationbetween the magnitude of the conductance and the width of the nanowire at its thinnest point. Conductancehistograms were analyzed for all the different metals.