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Journal Article

Modelling the atomic arrangement of amorphous 2D silica: a network analysis


Heyde,  Markus
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Roy, P. K., Heyde, M., & Heuer, A. (2018). Modelling the atomic arrangement of amorphous 2D silica: a network analysis. Physical Chemistry Chemical Physics, 20(21), 14725-14739. doi:10.1039/C8CP01313F.

Cite as: https://hdl.handle.net/21.11116/0000-0001-5E2D-5
The recent experimental discovery of a semi two-dimensional silica glass has offered a realistic description of the random network theory of a silica glass structure, initially discussed by Zachariasen. To study the structure formation of silica in two dimensions, we introduce a two-body force field, based on a soft core Yukawa potential. The different configurations, sampled via Molecular dynamics simulations, can be directly compared with the experimental structures, which have been provided in the literature. The parameters of the force field are obtained from comparison of the nearest-neighbor distances between experiment and simulation. Further key properties such as angle distributions, distribution of ring sizes and triplets of rings are analyzed and compared with the experiment. Of particular interest is the spatial correlation of ring sizes. In general, we observe a very good agreement between experiment and simulation. Additional insight from the simulations is provided about the temporal and spatial stability of the rings in dependence of their size.