  Except serving as an excellent gift on proper occasions, gold finds
applications in life sciences, particularly in diagnostics and therapeutics.
These applications were made possible by gold nanoparticles, which differ
drastically from macroscopic gold. Versatile surface chemistry of gold
nanoparticles allows coating with small molecules, polymers, biological
recognition molecules. Theoretical investigation of nanoscale gold is not
trivial, because of numerous metastable states in these systems. Unlike
elsewhere, this work obtains equilibrium structures using annealing simulations
within the recently introduced PM7-MD method. Geometries of the ultrasmall gold
nanostructures with chalcogen coverage are described at finite temperature, for
the first time.
