Transforming Computed Energy Landscapes into Experimental Realities – the Role of Structural Rugosity

Aurora J. Cruz-cabeza, Riccardo Montis, Roger J. Davey, Sarah E. Wright, Grahame R. Woollam

Research output: Contribution to journalArticlepeer-review

Abstract

We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise easier 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.
Original languageEnglish
Pages (from-to)20357-20360
Number of pages4
JournalAngewandte Chemie International Edition
Volume59
Issue number46
Early online date30 Jul 2020
DOIs
Publication statusPublished - 30 Jul 2020

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