Mapping nanostructure: A systematic enumeration of nanomaterials by assembling nanobuilding blocks at crystallographic positions

    Authors

    D. C. Sayle; S. Seal; Z. Wang; B. C. Mangili; D. W. Price; A. S. Karakoti; Svtn Kuchibhatla; Q. Hao; G. Mobus; X. Xu;T. X. T. Sayle

    Comments

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    Abbreviated Journal Title

    ACS Nano

    Keywords

    molecular dynamics; nanobuilding blocks; crystallography; mesostructure; oxide; atomistic model; nanostructure; X-ray diffraction; electron; microscopy; TRANSMISSION ELECTRON-MICROSCOPY; MESOPOROUS MAGNESIUM-OXIDE; NANOPARTICLE SUPERLATTICES; CMK-3 CARBON; THIN-FILMS; NANOCRYSTALS; CRYSTALLIZATION; SIMULATION; DESIGN; MESOSTRUCTURES; Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &; Nanotechnology; Materials Science, Multidisciplinary

    Abstract

    Nanomaterials synthesized from nanobuilding blocks promise size-dependent properties, associated with individual nanoparticles, together with collective properties of ordered arrays. However, one cannot position nanoparticles at specific locations; rather innovative ways of coaxing these particles to self-assemble must be devised. Conversely, model nanoparticles can be placed in any desired position, which enables a systematic enumeration of ramostructure from model nanobuilding blocks. This is desirable because a list of chemically feasible hypothetical structures will help guide the design of strategies leading to their synthesis. Moreover, the models can help characterize nanostructure, calculate (predict) properties, or simulate processes. Here, we start to formulate and use a simulation strategy to generate atomistic models of nanomaterials, which can, potentially, be synthesized from nanobuilding block precursors. Clearly, this represents a formidable task because the number of ways nanoparticles can be arranged into a superlattice is infinite. Nevertheless, numerical tools are available to help build nanoparticle arrays in a systematic way. Here, we exploit the "rules of crystallography" and position nanoparticles, rather than atoms, at crystallographic sites. Specifically, we explore nanoparticle arrays with cubic, tetragonal, and hexagonal symmetries together with primitive, face centered cubic and body centered cubic nanoparticle "packing". We also explore binary nanoparticle superlattices. The resulting nanomaterials, spanning CeO(2), Ti-doped CeO(2), ZnO, ZnS, MgO, CaO, SrO, and BaO, comprise framework architectures, with cavities interconnected by channels traversing (zero), one, two and three dimensions. The final, fully atomistic models comprise three hierarchical levels of structural complexity: crystal structure, microstructure (i.e., grain boundaries, dislocations), and superlattice structure.

    Journal Title

    Acs Nano

    Volume

    2

    Issue/Number

    6

    Publication Date

    1-1-2008

    Document Type

    Article

    Language

    English

    First Page

    1237

    Last Page

    1251

    WOS Identifier

    WOS:000257120800021

    ISSN

    1936-0851

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