Packing concave molecules in crystals and amorphous solids: on the connection between shape and local structure

C Jennings and M Ramsay and T Hudson and P Harrowell, MOLECULAR PHYSICS, 113, 2755-2769 (2015).

DOI: 10.1080/00268976.2015.1046528

The structure of the densest crystal packings is determined for a variety of concave shapes in 2D constructed by the overlap of two or three discs. The maximum contact number per particle pair is defined and proposed as a useful means of categorizing particle shape. We demonstrate that the densest packed crystal exhibits a maximum in the number of contacts per particle but does not necessarily include particle pairs with the maximum contact number. In contrast, amorphous structures, generated by energy minimisation of high temperature liquids, typically do include maximum contact pairs. The amorphous structures exhibit a large number of contacts per particle corresponding to over-constrained structures. Possible consequences of this over- constraint are discussed.

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