Skip to main content
Log in

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

Author information

Authors and Affiliations

Authors

Additional information

Received 29 November 2000

Rights and permissions

Reprints and permissions

About this article

Cite this article

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

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1007/s100530170105

Navigation