Simulation of Metal–Ligand
Self-Assembly into
Spherical Complex M<sub>6</sub>L<sub>8</sub>
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Abstract
Molecular dynamics simulations were performed to study
the self-assembly
of a spherical complex through metal–ligand coordination interactions.
M<sub>6</sub>L<sub>8</sub>, a nanosphere with six palladium ions and
eight pyridine-capped tridentate ligands, was selected as a target
system. We successfully observed the spontaneous formation of spherical
shaped M<sub>6</sub>L<sub>8</sub> cages over the course of our simulations,
starting from random initial placement of the metals and ligands.
To simulate spontaneous coordination bond formations and breaks, the
cationic dummy atom method was employed to model nonbonded metal–ligand
interactions. A coarse-grained solvent model was used to fill the
gap between the time scale of the supramolecular self-assembly and
that accessible by common molecular dynamics simulation. The simulated
formation process occurred in the distinct three-stage (assembly,
evolution, fixation) process that is well correlated with the experimental
results. We found that the difference of the lifetime (or the ligand
exchange rate) between the smaller-sized incomplete clusters and the
completed M<sub>6</sub>L<sub>8</sub> nanospheres is crucially important
in their supramolecular self-assembly