Building and refining complete nanoparticle structures with total scattering data

Beitrag in einer Fachzeitschrift

Details zur Publikation

Autorinnen und Autoren: Page K, Hood TC, Proffen T, Neder R
Zeitschrift: Journal of Applied Crystallography
Jahr der Veröffentlichung: 2011
Band: 44
Seitenbereich: 327-336
ISSN: 0021-8898


High-energy X-ray and spallation neutron total scattering data provide information about each pair of atoms in a nanoparticle sample, allowing for quantitative whole-particle structural modeling based on pair distribution function analysis. The realization of this capability has been hindered by a lack of versatile tools for describing complex finite structures. Here, the implementation of whole-particle refinement for complete nanoparticle systems is described within two programs, DISCUS and DIFFEV, and the diverse capabilities they present are demonstrated. The build-up of internal atomic structure (including defects, chemical ordering and other types of disorder), and nanoparticle size, shape and architecture (including core-shell structures, surface relaxation and ligand capping), are demonstrated using the program DISCUS. The structure refinement of a complete nanoparticle system (4 nm Au particles with organic capping ligands at the surface), based on neutron pair distribution function data, is demonstrated using DIFFEV, a program using a differential evolutionary algorithm to generate parameter values. These methods are a valuable addition to other probes appropriate for nanomaterials, adaptable to a diverse and complex set of materials systems, and extendable to additional data-set types.

FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Neder, Reinhard Prof. Dr.
Professur für Allgemeine Mineralogie/Kristallographie

Einrichtungen weiterer Autorinnen und Autoren

Los Alamos National Laboratory


Page, K., Hood, T.C., Proffen, T., & Neder, R. (2011). Building and refining complete nanoparticle structures with total scattering data. Journal of Applied Crystallography, 44, 327-336.

Page, Katharine, et al. "Building and refining complete nanoparticle structures with total scattering data." Journal of Applied Crystallography 44 (2011): 327-336.


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