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Updated: May 4, 2026

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
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Potential energy surfaces for chemical reactions at solid surfaces.

B J Garrison, D Srivastava

    Annual Review of Physical Chemistry
    |December 17, 2013
    PubMed
    Summary

    This review covers many-body potential energy surfaces (PESs) for atomic interactions in chemical reactions. While widely used, developing new functional forms for complex systems is crucial for advancing simulations.

    Area of Science:

    • Computational Chemistry
    • Materials Science
    • Chemical Physics

    Background:

    • Potential energy surfaces (PESs) are fundamental for modeling atomic interactions.
    • Early PESs focused on simple gas-surface interactions.
    • Significant advancements in many-body reactive PESs emerged from the 1980s onwards.

    Purpose of the Study:

    • To review many-body potential energy surfaces (PESs) for gas-solid and surface reaction dynamics.
    • To highlight PESs with general utility and widespread adoption in research.
    • To identify areas for future development in PES methodology.

    Main Methods:

    • Literature review of many-body potential energy surfaces.
    • Focus on widely adopted and general-utility PESs.

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  • Detailed discussion of specific potentials like Stillinger-Weber, Tersoff, Brenner, and EAM.

    • Main Results:

    • Numerous many-body reactive PESs have been developed and applied since the 1980s.
    • Specific potentials (Stillinger-Weber, Tersoff, Brenner, EAM) are discussed in detail.
    • Existing PESs have demonstrated success in large-scale computer simulations.

    Conclusions:

    • Many-body PESs are successfully employed in large-scale simulations.
    • Further development of PESs is necessary for accurate modeling.
    • New functional forms are required for multicomponent reactive systems.