Ab initio determination of solid-state nanostructure

P. Juhás, D. M. Cherba, P. M. Duxbury, W. F. Punch and S. J. L. Billinge ()
Additional contact information
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

Nature, 2006, vol. 440, issue 7084, 655-658

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.

Date: 2006
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DOI: 10.1038/nature04556

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