Neutral gold clusters studied by the isothermal Brownian-type molecular dynamics and metadynamics molecular dynamics simulations.

The DFTB theory was combined with the isothermal Brownian-type molecular dynamics (MD) and metadynamics molecular dynamics (MMD) algorithms to perform simulation studies for Au clusters. Two representative DFTB parametrizations were investigated. In one parametrization, the DFTB-A, the Slater-Koster parameters in the DFTB energy function were determined focusing on the ionic repulsive energy part, E and the other, the DFTB-B, due attention was paid to the electronic band-structure energy part, E .

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.