1998/01/31 by Jonathan Doye, Jonathan P. K. Doye, David J. Wales +1 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Material Dynamics and Properties #cond-mat #nanoparticles nucleation surface interactions #physics.atm-clus
paper · pdf · doi:10.1103/physrevb.59.2292
published as Physical Review B, 59, 2292-2300 (1999) · extended version, 13 pages, 8 figures, revtex
arxiv created 1998/07/27 · openalex publication_date 1999/01/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In recent experiments on sodium chloride clusters, structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low-energy isomers of one of these clusters, (NaCl)35Cl^\mathrm\ensuremath-. The key process in these structural transitions is a highly cooperative rearrangement in which two parts of the nanocrystal slip past one another on a 110 plane in a 〈11\ifmmode\else\textasciimacron\fi0〉 direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behavior of bulk sodium chloride crystals at the same temperatures; the nanocrystals have mechanical properties which are a unique feature of their finite size. We also report and compare the global potential-energy minima for (NaCl)NCl^\mathrm\ensuremath- using two empirical potentials, and comment on the effect of polarization.