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Electrostatic-Driven Self-Assembly of Janus-like Monolayer-Protected Metal Nanoclusters.

Anushna BhattacharyyaVikas TiwariTarak Karmakar
Published in: The journal of physical chemistry letters (2024)
The generation of controlled microstructures of functionalized nanoparticles has been a crucial challenge in nanoscience and nanotechnology. Efforts have been made to tune ligand charge states that can affect the aggregation propensity and modulate the self-assembled structures. In this work, we modeled zwitterionic Janus-like monolayer ligand-protected metal nanoclusters (J-MPCs) and studied their self-assembly using atomistic molecular dynamics and on-the-fly probability-based enhanced sampling simulations. The oppositely charged ligand functionalization on two hemispheres of a J-MPC elicits asymmetric solvation, primarily driven by distinctive hydrogen bonding patterns in the ligand-solvent interactions. Electrostatic interactions between the oppositely charged residues in J-MPCs guide the formation of one-dimensional and ring-like self-assembled superstructures with molecular dipoles oriented in specific patterns. The pertinent atomistic insights into the intermolecular interactions governing the self-assembled structures of zwitterionic J-MPCs obtained from this work can be used to design a general strategy to create tunable microstructures of charged MPCs.
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • density functional theory
  • energy transfer
  • high resolution
  • ionic liquid
  • sensitive detection
  • quantum dots
  • fluorescent probe
  • quality improvement
  • mass spectrometry