Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Bounded analytic bond-order potentials for sigma and pi bonds

Pettifor1, Oleinik

  • 1Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.

Physical Review Letters
|September 16, 2000
PubMed
Summary

New analytic bond-order potentials (BOPs) quantify chemical bonds in carbon systems, offering accurate predictions for sigma and pi bonds. These potentials enable classical simulations of structural changes and radical formation.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Mean free path effects on the current perpendicular to the plane magnetoresistance of magnetic multilayers

Physical review letters·2000
Same author

Effects of band structure and spin-independent disorder on conductivity and giant magnetoresistance in Co/Cu and Fe/Cr multilayers.

Physical review. B, Condensed matter·1996
Same author

Computational materials synthesis. I. A tight-binding scheme for hydrocarbons.

Physical review. B, Condensed matter·1996
Same author

Computational materials synthesis. II. A study of polymerization.

Physical review. B, Condensed matter·1996
Same author

Computational materials synthesis. III. Synthesis of hydrogenated amorphous carbon from molecular precursors.

Physical review. B, Condensed matter·1996
Same author

Puckering models for the Si(113) surface reconstruction.

Physical review. B, Condensed matter·1996

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Physics

Background:

  • Existing interatomic potentials struggle to accurately differentiate bond orders (single, double, triple) in sp-valent systems.
  • Quantifying bond orders is crucial for understanding chemical reactions, structural stability, and material properties.

Purpose of the Study:

  • To develop novel analytic bond-order potentials (BOPs) for sp-valent systems.
  • To enable the quantification of single, double, triple, and conjugate bonds in carbon systems.
  • To provide a classical interatomic potential framework that naturally handles structural differentiation and radical formation.

Main Methods:

  • Derivation of analytic bond-order potentials (BOPs) for sigma and pi bonds.
  • Validation against accurate tight-binding predictions for various carbon systems.

Related Experiment Videos

  • Incorporation of BOPs into molecular dynamics simulations.

    • Main Results:

    • The derived BOPs accurately quantify bond orders, with average errors of 1% for sigma bonds and 15% for pi bonds compared to tight-binding results.
    • These BOPs successfully differentiate between single, double, triple, and conjugate bonds in carbon systems.
    • Molecular dynamics simulations using BOPs, while slower than Tersoff potentials, naturally handle structural differentiation and radical formation.

    Conclusions:

    • Novel analytic bond-order potentials provide a robust classical framework for simulating chemical bonding in sp-valent systems.
    • These BOPs offer a significant advancement for molecular dynamics, enabling the study of complex phenomena like radical formation.
    • The developed potentials represent a breakthrough in accurately modeling diverse bonding environments within a unified classical approach.