Thermal Stability of Ag13- Clusters Studied by Ab Initio Molecular Dynamics Simulations.

Identification of the geometric structures of silver clusters is of great importance in future nanotechnologies due to their superior properties. Nevertheless, some ground-state structures are still in academic debate, partly because the experiments and theoretical calculations are not performed at the same temperatures. For example, silver clusters usually have compact configurations. However, a combined experimental and theoretical study proposed that the most stable structure of Ag13- had a two-coordinated atom. By using the CALYPSO approach for the global minima search followed by first-principles calculations, we discovered that a more compact trilayer Ag13- cluster was the ground state, in accordance with another three works published recently. In addition, its O2 adsorption structure is also energetically favored. By tracing characteristic bond changes in ab initio molecular dynamics (MD) simulations, we confirmed that, compared with other isomers, this trilayer structure and its O2 adsorption structure also had the highest thermal stability. This work emphasized the thermal stability concept in theoretical calculations, which may be a necessary supplement to explain the experimental observations on cluster science.