Abstract
AbstractTo understand the role of dimethyl sulfoxide (DMSO) on the crystal growth morphology of 2,3,5,6‐tetra(1H‐tetrazol‐5‐yl)pyrazine (H4TTP), the vacuum morphology of H4TTP crystal was predicted by the Bravais–Friedel–Donnay–Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H4TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H4TTP in vacuum are (1 0 0), (0 0 2), (0 1 1), and (1 1 0) surfaces. Among them, (1 0 0) surface is the most important growth surface. (0 0 2) surface is the roughest crystal surface, while (1 1 0) surface is the flattest. (1 1 0) surface grows rapidly, and (1 0 0) surface has the greatest morphological importance. The analysis of radial distribution function shows that (1 0 0) surface has the strongest hydrogen bonding interactions in the interface between H4TTP and DMSO solvent.
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