The deformation of the icosahedral gold 13-atom cluster

Abstract

As a building block, the icosahedral gold 13-atom cluster has attracted much attention for many years. In this paper, the tensile and compressive deformation of the icosahedral gold 13-atom cluster are investigated and some interesting results different from bulks and nanowires are obtained. It is found that the elastic strain limits of the cluster are much larger than those of the gold bulks and the nanowires. Within the elastic strain limit, the loading force–strain relationship is not linear. And the stiffness coefficient decreases with increasing strain under the tensile loading, and increases with increasing strain under the compressive loading. Under the influence of temperature, the loading force and the stiffness coefficient decrease with the increasing temperature at the same strain. The elastic strain limit and the break-up strain are also reduced as the temperature rises. Although the bulks and nanowires cannot return to their original configurations when they are in a plastic state, however, the calculation shows that the cluster can return spontaneously to its original icosahedral structure even if the cluster has been at plastic deformation when the loading is released above a certain temperature. A monatomic chain is formed when the cluster is close to rupture. The interatomic distance and the tensile force for the monatomic chain are consistent with the experimental data.