Modeling proton transfer and polarons in a molecular crystal diamino-dinitroethylene

Anna V. Kimmel, David Muñoz Ramo, Peter V. Sushko, Alexander L. Shluger, and Maija M. Kuklja
Phys. Rev. B 80, 134108 – Published 7 October 2009

Abstract

We applied embedded cluster and periodic methods to modeling the intramolecular and intermolecular hydrogen transfer and electron and hole trapping in a crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) by means of density-functional theory and B3LYP functional. We predict self-trapping of both electrons and holes to occur and be accompanied by a strong lattice distortion in perfect DADNE crystals. The results also demonstrate that a combination of periodic and embedded-cluster techniques serve as a powerful simulation tool for revealing intricate details of the proton transfer in molecular crystals.

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  • Received 24 March 2009

DOI:https://doi.org/10.1103/PhysRevB.80.134108

©2009 American Physical Society

Authors & Affiliations

Anna V. Kimmel1,2,*, David Muñoz Ramo2,†, Peter V. Sushko2, Alexander L. Shluger2, and Maija M. Kuklja3

  • 1Department of Physics, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA
  • 2Department of Physics and Astronomy and the London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 3Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742, USA

  • *Present address: Department of Chemistry, University College London, Gower Street, London WC1E 6BT, United Kingdom.
  • Present address: Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom.

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Issue

Vol. 80, Iss. 13 — 1 October 2009

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