New chemical materials and compounds serve as the foundation for the modern technology of our civilisation, where these materials should be environmentally friendly, with stable and controllable properties for a multitude of applications, and at the same time energy efficient in their synthesis. Traditionally, such materials are generated in bulk and then machined down to whatever size is needed. But such materials are also often grown in a bottom-up approach on a substrate, and in the extreme we are dealing with and aiming for low-dimensional systems with bespoke properties, where the stability of such materials often becomes an issue of concern. Among these systems, we find monolayers on surfaces or inside layered compounds, ultrathin films, nanotubes and nanowires, just to name a few, which are becoming increasingly important from a technological point of view. The ability to predict such kinetically stable and/or thermodynamically (meta)stable nanomaterials, followed by a computation of their properties and evaluation of their stability, is clearly of great value in their design and synthesis.[1] For the past three decades, the structure prediction of three-dimensional bulk crystalline compounds and their modifications[1,2] on the one hand, and of single atom clusters[3] and (bio)molecules[4] on the other hand, has shown great progress, and the computational approaches used are expected to be also applicable to low-dimensional systems.[5,6] In this presentation, Professor Schön will discuss the methodological features specific to the prediction of the latter systems,[7] together with examples of structure prediction for one-dimensional (eg, atom chains),[7] quasi-one-dimensional (eg, nanotubes),[7] two-dimensional (eg, monolayers),[5,8] quasi-two-dimensional (eg, layer-like building blocks for layered compounds),[9] and composite (eg, multi-molecule patterns on substrates)[10] systems.
[1] JC Schön, M Jansen, Angew. Chem Int Ed, 35:1286 (1996)
[2] SM Woodley, CRA Catlow, Nature Mater, 7:937 (2008)
[3] DJ Wales, H Scheraga, Science, 285:1368 (1999)
[4] GM Day et al, Acta Cryst B, 61:511 (2005)
[5] JC Schön, Process Appl Ceram, 9:157 (2015)
[6] SM Woodley, GM Day, CRA Catlow, Phil Trans Royal Soc A, 378:20190600 (2020)
[7] JC Schön, in: Energy landscapes of nanoscale systems, Ed: DJ Wales, chapter 12 (Elsevier, Amsterdam, 2022)
[8] R Gutzler, JC Schön, Z Anorg Allg Chem, 643:1368 (2017)
[9] A Mahmoodabadi, M Modarresi, JC Schön, in preparation
[10] S Abb et al, Angew Chem Int Ed, 58:8336 (2019)