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Directional Bonding Explains High Conductance Values of Atomic Contacts in Bcc Metals by Dednam, W.; Sabater, C.; Calvo, M. R.; Untiedt, C.; Palacios, J. J.; Botha, A. E.; Caturla, M. J. is a scholarly article available to read on EtoBox.

What is Directional Bonding Explains High Conductance Values of Atomic Contacts in Bcc Metals about?

Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to exhibit lower coordination than face-centered cubic metals. In this work, classical molecular dynamics simulations of contact rupture, using an interatomic potential that accounts for directional bonding, yield highly-coordinated stable structures before rupture, unlike an isotropic bonding potential, which results in the expected stable single-atom contacts. Density functional theory electronic transport calculations show that conductance values of these highly coordinated and highly stable structures, can explain the experimentally measured values for conductance of body-centered cubic atomic contacts, thus revealing the important role of directional bonding in these metals.

Author

Dednam, W.; Sabater, C.; Calvo, M. R.; Untiedt, C.; Palacios, J. J.; Botha, A. E.; Caturla, M. J.

Published

2019

Language

EN