The structures and energetics of interacting ionic nanocrystals from atomistic simulations.

ORAL

Abstract

Self-assembled ordered aggregates of nanocrystals (NCs) of many different sizes, shapes and compositions have been synthesized in recent years. These ``supercrystals'' form a new class of material with potentially new and useful properties in which nanoparticles take the place of atoms as the fundamental building blocks of matter. However, at present neither the detailed structures of NCs themselves nor the interactions between them are well understood and it is not yet clear which forces are responsible for binding and ordering them in supercrystals. In this work, NCs of highly ionic materials are simulated using first principles molecular dynamics (MD) and MD based on accurate polarisable force-fields. Individual NCs and multiple NCs in close proximity are simulated and their structures and the electrostatic contributions to their energetics are studied in detail. From our understanding of NCs in this ionic limit we provide insight into the importance of electrostatic contributions to NC bonding in more covalent materials.

*Supported by DOE, BES, under Contract No. DE-AC02—05CH11231.

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Authors

  • Paul Tangney

    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Steven Louie

    • Molecular Foundry, Lawrence Berkeley National Laboratory and Department of Physics, University of California at Berkeley
    • Dept of Physics UC Berkeley, The Molecular Foundry LBNL, Mat Sci Div LBNL
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • UC Berkeley, Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley
    • University of California, Berkeley \& Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory