arXiv subjects

L. Rincon

Publications and source records attributed to L. Rincon.

2 recordsLinked to original sources

arXiv2007

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

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.

cond-mat.mtrl-sci↗

arXiv2007

Crystal asymmetry induces single-atom chain formation in gold nanowires

We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that chain formation can occur only when the crystal symmetry is broken in the early stages of the elongation process. Such crystallographic asymmetry can be induced by stretching the wire along a slightly off-axis tensile direction or by introducing thermal fluctuations. Our observation of the off-axis formation of these chains agrees with experimental findings.

cond-mat.mtrl-sci↗