  The atomically precise method has become an important technique to adjust the
core of thiolate-protected gold nanoclusters to improve physical and chemical
properties. But the doping effect on the structural stability has not been
systematically summarized. In this work, the H2S-nanoalloy molecules with
different doping metal atoms has been investigated to elucidate the impact of
the dopant on the structures. With DFT simulation results, the zinc group atoms
as dopants may be influenced by surrounded gold atoms and the binding of the
thiolate units are enhanced. The simulated zinc group data when combined to the
gold group and plantinum group data can be summarized in the perspective of
balance between the ligand-core binding and core cohesive energies. Most of
dopants drive the modeled nanoclusters away from the balance especially when
the metal atom replaced the gold atom in gold-sulfur bindings. But when cores
of the nanoclusters are dominated by gold atoms, the dopants may achieve
"saturation" such that the balance in the doped clusters may be corrected. This
work provide a simple profile to understand the internal shift of the structure
introduced by the atomically precise method.
