Theoretical investigation of thermodynamic balance between cluster isomers and statistical model for predicting isomerization rate

  title={Theoretical investigation of thermodynamic balance between cluster isomers and statistical model for predicting isomerization rate},
  author={Zheng‐Zhe Lin},
  journal={Journal of Nanoparticle Research},
  • Zheng‐Zhe Lin
  • Published 6 December 2013
  • Chemistry
  • Journal of Nanoparticle Research
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n ≤ 50, stationary equilibrium is achieved in 100 ns in the canonical ensemble, while longer time is needed for n > 50. Then, a statistical mechanical model was built to evaluate unimolecular isomerization rate and simplify the prediction of isomer formation probability. This model is simpler than transition state theory… 
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