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Embedded Cluster Model: Application to Molecular Crystals

Published online by Cambridge University Press:  01 February 2011

Maija M. Kuklja,
Frank J. Zerilli and
Peter Sushko
Maija M. Kuklja
Affiliation:
Division of Materials Research, National Science Foundation, Arlington, VA 22230
Frank J. Zerilli
Affiliation:
Naval Surface Warfare Center Indian Head Division, Indian Head, MD 20640, USA
Peter Sushko
Affiliation:
Department of Physics and Astronomy, University College London, London, WC1E 6BT, UK
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Abstract

Multiscale modeling using an embedded cluster approach is presented and applied to study the structure and properties of molecular crystals. We discuss the results of hydrostatic compression modeling of 1,1-diamino-2,2-dinitroethylene obtained with the embedded cluster model and the Hartree-Fock method and compare these with the full periodic crystal structure calculations. Details of the electronic structure of the perfect, highly compressed material are discussed. The results demonstrate the applicability of the embedded cluster model. We show that the band gap of the perfect material is not sensitive to hydrostatic compression, but some changes induced by the pressure take place in the valence band.

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References

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