Dresden 2020 – wissenschaftliches Programm
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O 109.3: Vortrag
Donnerstag, 19. März 2020, 15:30–15:45, TRE Phy
Computational Scheme for Preparing Realistic Structural Models of Amorphous Metal Oxide Surfaces — •Hannah Schlott and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg
Surfaces of metal oxides are often amorphous. The variation in the local environment of the surface sites, which gives rise to a distribution of their chemical and electronic properties, is not captured by using single crystal surface structure models in atomistic simulations. For studying the interaction of real metal oxide surfaces with a liquid or gas phase surrounding, it is therefore of great interest to have a computational scheme for generating amorphous surface structures with accurate and realistic distributions of atomic coordinations and bonding environments. Here we propose a new technique which allows the direct preparation of amorphous surface structures by the melt–quench technique without requiring to cleave amorphous bulk structures. The method also allows a seamless incorporation of other species such as hydroxyl groups into the amorphous surfaces. Using Car-Parrinello molecular dynamics (CPMD) we prepared amorphous ZnO, TiO2 and Al2O3 bulk and surface structures. The reliability of our approach will be demonstrated by a detailed analysis of their structural features such as radial and angular distribution functions, coordination numbers and binding motifs.