Abstract
We have developed a new algorithm, which is able to generate atomistic model structures for arbitrary amorphous material systems. In particular it is possible to choose every elementary composition and porosity of interest. Furthermore, the unit cell of the model structure can be chosen to be periodic as well as partially or completely non-periodic. The reliability of the generated model structures is demonstrated for two examples of recent interest: SiOC:H and SiN:H. The structures have been used as input for state of the art density functional theory calculations. The obtained equilibrium structures are analysed in detail. In this way we demonstrate that our algorithm is able to create atomistic model structures, which can reproduce important experimentally observed properties of the considered material systems like bond-length distributions or infrared spectra.
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