NIRT: FRG: Structure of Nanocrystals

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This NSE Nanoscience Interdisciplinary Research Team (NIRT) focuses on one of the central problems in nanoscience research: How to determine the atomic structure within nanosize particles. This is an important issue because conventional crystallographic techniques are often rendered useless by the nanometer range of the atomic order. This project will develop novel approaches, particularly the atomic pair distribution function (PDF) method, for the study of nano-scale structure. These methods will be integrated with modern x-ray and neutron facilities via fast computer algorithms. The techniques will be applied to nanocrystalline materials, many of which have potential for technological applications. A goal of the project is to use the structure data in a kind of feedback loop involving modeling and synthesis to improve the properties of the materials under study. These include V2O5 xerogels and nanotubes, MoS2 and WS2 nanotubes and nanocrystals, passivated gold nanoclusters in dense forms and synthesized in biomimetic scaffolds, mechanically prepared GdAl2 nanomagnets, pharmaceutical drugs in amorphous and nanocrystalline form, alkali metal catalyzed nanocrystalline carbon and electronic nano-phase-separation in correlated-electron oxides. Facilities and software will be developed and made available via workshops to the broad community with interests in the structural properties of nanoparticles. The research is integrated with education, from undergraduate to post-doctoral level. This training includes laboratory research as well as sophisticated on-site experiments at national user facilities for synchrotron x-ray and neutron research. This NSE Nanoscience Interdisciplinary Research Team (NIRT) focuses on one of the central problems in nanoscience research: How to determine the atomic structure within complex, nanosize particles and materials. Here, conventional tools for measuring atomic structure, x-ray and neutron crystallography, often fail. This project will address this shortcoming by developing novel methods that make use of modern national facilities and advanced high-speed computing to to determine atomic arrangements in nano-materials. The national facilities provide the unprecedented power of x-rays and neutrons that is required. This NIRT combines researchers with the expertise in novel structure determination methods with synthetic chemists and chemical engineers. Knowledge gained from the structural studies will be fed back into the sample synthesis steps to engineer nanostructured materials that have improved functionalities. An important aspect of the project is to create infrastructure in the form of dedicated facilities and software that can be used by others who wish to carry out similar investigations. New researchers will be trained through hands-on workshops, collaboration on specific projects, and by training graduates and undergraduates. The students will broaden their research experience by spending periods working in different investigators' laboratories and collaborating on experiments at national facilities. This will prepare them for careers in nanoscience and engineering in academe, industry, and government.