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Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory

: Deringer, V.L.; Caro, M.A.; Jana, R.; Aarva, A.; Elliott, S.R.; Laurila, T.; Csányi, G.; Pastewka, L.


Chemistry of Materials 30 (2018), Nr.21, S.7438-7445
ISSN: 0897-4756
ISSN: 1520-5002
European Commission EC
H2020; 730897; HPC-EUROPA3
Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing
Fraunhofer IWM ()

Tetrahedral amorphous carbon (ta-C) is widely used for coatings because of its superior mechanical properties and has been suggested as an electrode material for detecting biomolecules. Despite extensive research, however, the complex atomic-scale structures and chemical reactivity of ta-C surfaces are incompletely understood. Here, we combine machine learning, density functional tight binding, and density functional theory simulations to shed new light on this long-standing problem. We make atomistic models of ta-C surfaces, characterize them by local structural fingerprints, and provide a library of structures at different system sizes. We then move beyond the pure element and exemplify how chemical reactivity (hydrogenation and oxidation) can be modeled at the surfaces. Our work opens up new perspectives for modeling the surfaces and interfaces of amorphous solids, which will advance studies of ta-C and other functional materials.