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Ab initio determination of solid-state nanostructure

Author

Listed:
  • P. Juhás

    (Department of Physics and Astronomy)

  • D. M. Cherba

    (Michigan State University)

  • P. M. Duxbury

    (Department of Physics and Astronomy)

  • W. F. Punch

    (Michigan State University)

  • S. J. L. Billinge

    (Department of Physics and Astronomy)

Abstract

A game of two halves It is crucial to know how atoms are arranged within materials in order to understand their behaviour. For crystalline materials with regular repeat structural units, X-ray crystallography can provide this information. Many nanoscale materials contain no regular repeats, so new ways of determining their atomic structure are needed. A group from Michigan State University has developed a technique in which nanomaterial structure may be solved from a list of the precise distances between atoms in the cluster, acquired from X-ray or neutron diffraction data. These data contain no orientational or three-body information, yet can be used to obtain three-dimensional structures, using appropriate algorithms. Two approaches show promise: a ‘genetic’ algorithm, taking a lead from mating crossovers, and the new ‘Liga’ algorithm, inspired by the promotion and relegation of teams in soccer leagues.

Suggested Citation

  • P. Juhás & D. M. Cherba & P. M. Duxbury & W. F. Punch & S. J. L. Billinge, 2006. "Ab initio determination of solid-state nanostructure," Nature, Nature, vol. 440(7084), pages 655-658, March.
    • Handle: RePEc:nat:nature:v:440:y:2006:i:7084:d:10.1038_nature04556
    DOI: 10.1038/nature04556
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    Cited by:

    1. Simon J. L. Billinge & Phillip M. Duxbury & Douglas S. Gonçalves & Carlile Lavor & Antonio Mucherino, 2016. "Assigned and unassigned distance geometry: applications to biological molecules and nanostructures," 4OR, Springer, vol. 14(4), pages 337-376, December.
    2. Phil Duxbury & Carlile Lavor & Leo Liberti & Luiz Leduino Salles-Neto, 2022. "Unassigned distance geometry and molecular conformation problems," Journal of Global Optimization, Springer, vol. 83(1), pages 73-82, May.
    3. Simon J. L. Billinge & Phillip M. Duxbury & Douglas S. Gonçalves & Carlile Lavor & Antonio Mucherino, 2018. "Recent results on assigned and unassigned distance geometry with applications to protein molecules and nanostructures," Annals of Operations Research, Springer, vol. 271(1), pages 161-203, December.

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