Enantiomeric Transitions in the Chiral Cluster Au Studied by a Reaction Coordinate Deduced from Molecular Dynamics Simulations.

A recently developed modified basin hopping (MBH) optimization algorithm, combined with an energy function calculated by the semiempirical density functional tight-binding (DFTB) theory, was applied to determine the lowest-energy structures of Au clusters with size = 3-20. It was predicted from the DFTB/MBH optimization algorithm calculations that clusters Au, Au, and Au exhibit chiral properties; i.e.