Searching for the Reaction Coordinate of a Metallic Chiral Cluster to Unravel the Enantiomeric Transition by Diagnosing Structural Data Generated from the Molecular Dynamics Simulations

Project Details

Description

In very recent calculations of lowest-energy structural conformations of pure metallic clusters, using the density functional tight-binding (DFTB) theory to calculate the energy function and the modified basin hopping (MBH) algorithm to find global minimum, it was predicted by this DFTB/MBH minimization method that the optimized geometries of several coinage pure clusters exhibit chiral property, i.e. each of these clusters has a same energy value but assumes two shapes having mirror-image symmetry but are non-superimposable. The latter two clusters have been called enantiomers. This accidental discovery of left-right enantiomers at the DFT-based DFTB theory level is uncommon in physics and has motivated us to inquire into the underlying mechanism of transition from one enantiomer to another. It is on the premise to understand the enantiomeric dynamics that we employ the isothermal Brownian-type molecular dynamics (MD) simulation to investigate how an enantiomer, say left, transits to its right enantiomer, deducing the mechanism of these enantiomeric transitions from reading the generated atomic configurations. To delve into the transition dynamics, we pay due attention to two useful parameters in order to effectively differentiate the left and right enantiomers. The first parameter is the ultrafast shape recognition similarity index ζ and the second one is the Hausdorff chirality measure (HCM) parameter. We show in this project how the ζ-HCM pair can expediently be used to search for the intermediate symmetrical structure from the MD simulations data recorded and deduce from it a reaction coordinate that can provide more information on such interesting issues as transition rate between enantiomers, the frequency of enantiomeric transitions, the mechanism of transition and its connection with atoms involved,.., etc. In addition to applying this new method to the on-going chiral cluster sAu and Ag, we shall study as well the remaining coinage metal Cu where new DFTB parametrization is now available in the literature.
StatusFinished
Effective start/end date1/08/2031/12/21

UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This project contributes towards the following SDG(s):

  • SDG 11 - Sustainable Cities and Communities
  • SDG 17 - Partnerships for the Goals

Keywords

  • metallic chiral cluster
  • MD simulation
  • DFTB theory

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