Abstract:
In order to describe processes which are localized on a surface or inside the bulk of a solid, molecular calculations of an inner cluster may be adequate as long as the effect of the outer environment is taken into account via an embedding-method. Using a relativistic density functional method for the self-consistent cluster calculation we have developed a new cluster-embedding scheme here. As an example we have studied the adsorption of Al on an Al(100) surface and we get significant agreement with different methods. This indicates that this embedding-method is reliable enough to simulate an unlimited solid.
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Received 29 November 2000
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Jacob, T., Fricke, B., Anton, J. et al. Cluster-embedding method to simulate large cluster and surface problems. Eur. Phys. J. D 16, 257–260 (2001). https://doi.org/10.1007/s100530170105
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DOI: https://doi.org/10.1007/s100530170105