CECAM - Theoretical Aspects of Design of Periodic MaterialsTheoretical Aspects of Design of Periodic Materials

One of the most rapidly developing and promising areas in materials science is the synthesis and characterization of new microporous materials based on metal-organic frameworks. These materials have unprecedented porosity and hold great promise for a a wide variety of applications such as catalysis, separations and gas storage. Typically such materials are assembled from secondary building units (SBUs) of which one is usually a polyatomic grouping including metal atoms and the other is an organic molecule with two or more connecting groups (polytopic) such as a carboxylate, imide etc. An attractive, and intellectually challenging, aspect of this area of research is the possibility of synthesizing materials with predetermined topologies and with pores of size and functionality tailored to suit a particular application. In the most favorable case the combination of SBUs with regular shapes can lead to a crystal structure with a unique predicted topology, in other cases the number of favorable topologies may be small and the detailed shapes of the SBUs must be designed for a target topology. In yet other cases the low symmetry of SBUs can lead to a larger number of possible topologies of which one can be selected by using a specific structure-directing agent, much as is the case in synthesis of zeolitic oxide framework materials. However, it is a truism that before one can embark on systematic design of materials, one must know what the possibilities are. The proposed workshop is designed to bring together some of the principal researchers concerned with enumeration and classification of SBUs and periodic structures (nets) to address this and related topics [1]. Specifically the discussion will include enumeration of nets [2] and sphere packings [3], tiling theory [4], taxonomy of periodic structures [5], design of SBUs [6] and the role and design of structure-directing agents.

Theoretical Aspects of Design of Periodic Materials

Location: CECAM 46 allée d'Italie 69007 Lyon France

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