Obiettivo
In spite of the large amount of crystallographic software available today, chemists still have to rely on building and playing with plastic models to discover new possible crystal structures. This is because the appropriate mathematics for periodic 3-dimensional structures is only just being developed. In the past ten years much progress has been made at Bielefeld University in developing a combinatorial theory for describing periodic structures in terms of so-called Delaney symbols, which capture the important topological and symmetry-related features.
The long-term goal is to develop algorithms for the systematic enumeration of possible periodic 3D structures. This requires bringing together geometry and combinatorics with computational methods and crystallography.
The aim of this project is to develop and implement an algorithm that, given data from a crystal-structure database as input, computes as output the corresponding periodic Delone tiling and its so-called Delaney symbol. The latter is a combinatorial description of the given structure. This work will enable a systematic study of the topological and symmetry-related properties of known crystals. As a first application, the methods will be used to investigate known zeolite structures. The insights gained will one day lead to the discovery of new possible structures.
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33501 Bielefeld
Germania