Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
| Autor: | Riccardo Montis, Aurora J. Cruz-Cabeza, Roger J. Davey, Grahame Woollam, Sarah E. Wright |
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| Rok vydání: | 2020 |
| Předmět: |
Crystal Structure Prediction | Hot Paper
Rugosity Materials science crystallization 010405 organic chemistry Communication General Chemistry General Medicine 010402 general chemistry computational chemistry 01 natural sciences Communications crystal structure prediction Catalysis polymorphism 0104 chemical sciences Crystal structure prediction Chemical physics Surface roughness surface rugosity |
| Zdroj: | Cruz-cabeza, A J, Montis, R, Davey, R J, Wright, S E & Woollam, G R 2020, ' Transforming Computed Energy Landscapes into Experimental Realities – the Role of Structural Rugosity ', Angewandte Chemie International Edition, vol. 59, no. 46, pp. 20357-20360 . https://doi.org/10.1002/anie.202006939 Angewandte Chemie (International Ed. in English) |
| ISSN: | 1521-3757 0044-8249 |
| Popis: | 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. The link between structural surface rugosity and ease of crystallisation has been explored (see picture). Smooth polymorphs were found to crystallise more readily than rough polymorphs. A code was written to compute crystal rugosity and applied to crystal structure prediction calculations, thus affording a new way of linking landscapes to experimentation. |
| Databáze: | OpenAIRE |
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