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Surfaces and interfaces of bulk materials with liquids are of importance for a wide range of chemical processes. In this work, we systematically explore reconstructions on the (100) surface of calcium fluoride (CaF 2) and other fluorites (M F 2), M={Sr, Cd, Ba} by sampling the configurational space with the minima hopping structure prediction method in conjunction with density functional theory calculations. We find a large variety of structures that are energetically very close to each other and are connected by very low barriers, resulting in a high mobility of the topmost surface anions. This high density of configurational states makes the CaF 2 (100) surface a very dynamic system. The majority of the surface reconstructions found in CaF 2 are also present in SrF 2, CdF 2, and BaF 2. Furthermore, we investigate in detail the influence of these reconstructions on the crystal growth of CaF 2 in solvents by modeling the …
American Physical Society
Publication date: 
23 Aug 2017

Giuseppe Fisicaro, Michael Sicher, Maximilian Amsler, Santanu Saha, Luigi Genovese, Stefan Goedecker

Biblio References: 
Volume: 1 Issue: 3 Pages: 033609
Physical Review Materials