Structural Transitions and Global Minima of Sodium Chloride Clusters

Abstract

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-. 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 <1-10> direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behaviour 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- using two empirical potentials, and comment on the effect of polarization.

arXiv commentextended version, 13 pages, 8 figures, revtex

References in corpus (7)

• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• Event-based relaxation of continuous disordered systems
• Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
• On the Thermodynamics of Global Optimization
• Thermodynamics and the Global Optimization of Lennard-Jones clusters
• Structure and Bonding in Small Neutral Alkali-Halide Clusters
• Identification of relaxation and diffusion mechanisms in amorphous silicon

Cited by in corpus (7)

• The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
• Characterizing the network topology of the energy landscapes of atomic clusters
• Ab initio energy landscape of LiF clusters
• Lithium ions solvated in helium
• Design principles for Bernal spirals and helices with tunable pitch
• Examination of the Feynman-Hibbs Approach in the Study of Ne${}_N$-Coronene Clusters at Low Temperatures
• An orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters