Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity

We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promisin...

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Detalles Bibliográficos
Autores principales: Montis, Riccardo, Davey, Roger J., Wright, Sarah E., Woollam, Grahame R., Cruz‐Cabeza, Aurora J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693212/
https://www.ncbi.nlm.nih.gov/pubmed/32730676
http://dx.doi.org/10.1002/anie.202006939
Descripción
Sumario:We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.

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