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Self-consistent field tight-binding model for neutral and (multi-) charged carbon clusters.

Laurent Montagnon1, Fernand Spiegelman

  • 1Laboratoire de Chimie et de Physique Quantique, UMR 5626, IRSAMC, CNRS et Université Paul Sabatier, 118 Route de Narbornne, 31062 Toulouse, France.

The Journal of Chemical Physics
|September 4, 2007
PubMed
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A new semiempirical model accurately predicts properties of carbon clusters, including stability and fragmentation. This computational approach aids in understanding both neutral and charged carbon forms.

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Carbon clusters exhibit diverse structures and properties, crucial for materials science.
  • Accurate theoretical modeling is essential for predicting their behavior.

Purpose of the Study:

  • To develop and validate a novel semiempirical model for carbon cluster simulations.
  • To apply the model for predicting structural, dynamical, and electronic properties.

Main Methods:

  • A tight-binding scheme with self-consistent electrostatic interactions.
  • Explicit treatment of charge relaxation for neutral and charged clusters.
  • Application to equilibrium and dissociative regions.

Main Results:

Related Experiment Videos

  • Reproduced ab initio results for neutral and singly charged clusters (n=1-14, C20, C60).
  • Successfully described stability and fragmentation energies of dications (n=2-10).
  • Calculated Coulomb barriers for small dications (C2(2+), C3(2+), C4(2+)).
  • Presented time-dependent optical spectra for C8 and C60.

Conclusions:

  • The semiempirical model offers a computationally efficient and accurate method for carbon cluster research.
  • The model's ability to handle charge relaxation is key to its broad applicability.
  • Provides valuable insights into the stability and fragmentation of charged carbon species.