Structural transitions and global minima of sodium chloride clusters

Article

关键词: POTENTIAL-ENERGY SURFACES;    LENNARD-JONES;    GEOMETRY OPTIMIZATION;    DYNAMICS;    TOPOGRAPHIES;    NANOCRYSTALS;    RELAXATION;    ALGORITHM;    SYSTEMS;    STATES;   

DOI  :  10.1103/PhysRevB.59.2292

来源: SCIE

【 摘 要 】

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)(35)Cl-. 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 (1) over bar 0] 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)(N)Cl- using two empirical potentials, and comment on the effect of polarization. [S0163-1829(99)04303-9].

【 授权许可】

Free