Nanostructure determination from the atomic pair distribution function

Many materials at the nanoscale cannot benefit from crystallographic analysis and are unsuitable for refinement techniques that require an initial guess at the structure. One approach to overcoming these difficulties is the Liga algorithm, which generates structures relying solely on distances extracted from the atomic pair distribution function[1,2]. This method is shown to successfully reconstruct the buckyball from experimental data. Recent extensions to multi-component and periodic systems have also allowed reconstruction of common crystals from experimental data. The ability to handle both periodic and nonperiodic cases may make the algorithm a useful tool in the study of local structure deviations in nanocrystals in addition to noncrystalline nanomaterials. [1] P. Juhas, D. M. Cherba, P. M. Duxbury, W. F. Punch, S. J. L. Billinge. Ab initio determination of solid-state nanostructure. Nature, 440, 655-658 (2006). [2] P. Juhas, L. Granlund, P. M. Duxbury, W. F. Punch, S. J. L. Billinge. The Liga algorithm for ab initio determination of nanostructure. Acta Cryst., A64, 631-640 (2008).