2011/10/28 by Christopher R. Iacovella, William R. French, Brandon Cook +3
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Surface and Thin Film Phenomena #Theoretical and Computational Physics #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/nn203941r
published as ACS Nano, 2011, 5 (12), pp 10065-10073 · 26 pages (double spaced), 5 figures
arxiv created 2011/10/28 · openalex publication_date 2011/10/31 · arxiv updated 2011/12/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF force field to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire diameter. Our simulations and subsequent quantitative structural analysis reveal that polytetrahedral structures (e.g., icosahedra) form within the "amorphous" neck regions, most prominently for systems with small diameter at high temperature. We demonstrate that the formation of polytetrahedra diminishes the conductance quantization as compared to systems without this structural motif. We demonstrate that use of the ReaxFF force field, fitted to high-accuracy first-principles calculations of Au, combines the accuracy of quantum calculations with the speed of semiempirical methods.