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Ab initio-based intermolecular carbon-carbon pair potentials for polycyclic aromatic hydrocarbon clusters.

Nam Ki Lee1, Seong Keun Kim

  • 1School of Chemistry, Seoul National University, Seoul 151-747, Korea.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary

We developed carbon-carbon pair potentials for polycyclic aromatic hydrocarbon (PAH) clusters, accurately predicting their binding energy and structure. These potentials match graphite and fullerene potentials but show greater depth due to C-H bond polarization.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Nanotechnology

Background:

  • Polycyclic Aromatic Hydrocarbons (PAHs) are crucial in various scientific fields.
  • Understanding interatomic interactions in PAH clusters is essential for predicting their behavior.
  • Accurate pair potentials are needed for molecular simulations of PAH systems.

Purpose of the Study:

  • To derive accurate carbon-carbon pair potentials for polycyclic aromatic hydrocarbon (PAH) clusters.
  • To validate these potentials against ab initio calculations.
  • To compare PAH potentials with those of graphite and fullerenes.

Main Methods:

  • Ab initio calculations at the MP2 level were performed for PAH clusters.
  • Binding energies and equilibrium geometries were computed.

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  • Lennard-Jones and Exponential-6 functions were used to represent the pair potentials.

    • Main Results:

    • Derived carbon-carbon pair potentials for PAH clusters.
    • Potentials accurately reproduced binding energies and interlayer distances from ab initio calculations.
    • Identified nearly twice the well depth compared to graphite and fullerenes due to C-H bond polarization.

    Conclusions:

    • Developed reliable pair potentials for simulating PAH clusters.
    • These potentials offer insights into the unique interactions within PAH systems.
    • The findings contribute to a better understanding of carbon-based materials.