1999/05/27 by Jonathan Doye, Jonathan P. K. Doye, David J. Wales +1 · 1 citation
Earth and Planetary Sciences · Environmental Science · Physics and Astronomy · #Coagulation and Flocculation Studies #Spectroscopy and Quantum Chemical Studies #cond-mat #nanoparticles nucleation surface interactions #physics.atm-clus
paper · pdf · doi:10.1063/1.480465
published as J. Chem. Phys. 111, 11070-11079 (1999) · 11 pages, 8 figures, revtex
arxiv created 1999/05/27 · openalex publication_date 1999/12/22 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · 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 present results for the thermodynamics and dynamics of one of these clusters (NaCl)35Cl−. As the time scales for the structural transitions can be much longer than those accessible by conventional dynamics simulations, we use a master equation to describe the probability flow within a large sample of potential energy minima. We characterize the processes contributing to probability flow between the different nanocrystals, and obtain rate constants and activation energies for comparison with the experimental values.