On the formation and the stability of suspended transition metal monatomic chains

Abstract

We present a Tight-Binding Molecular Dynamics investigation of the stability, the geometrical and the electronic structure of suspended monatomic transition metal chains. We show that linear and stable monatomic chains are formed at temperature equal or smaller than 500 K for Au, 200 K for Ag and 4 K for Cu. We also evidence that such stability is associated with the persisting sd orbital hybridization along the chains. The study highlight fundamental limitations of conductance measurement experiments to detect these chains in the breaking process of nanowires.