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Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle

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Abstract

The search for stable structures of neutral Fe2C3 particle was based on the geometry optimization of the known FeC3 and Fe2C2 isomers with the Fe and C atoms approaching from various directions. The geometry optimization of more than 2,000 initial structures was carried out using the DFT based DMol3 method and converged to 41 stable configurations. The structures containing C3 triangle and the cyclic planar isomer with transannular bonds are found to have the lowest binding energies. The effective charges and total spin densities on the atoms were calculated using integral scheme incorporated in DVM and Hirshfeld procedure of DMol3. The relations between geometrical structures and spin moments ordering are discussed. For the evaluation of potential barriers the geometry optimization of all Fe2C3 configurations was performed with a thermal occupation, corresponding to the various values of the excitation energy.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620219, Ekaterinburg, Russian Federation

    M. V. Ryzhkov & A. L. Ivanovskii

  2. Paul Scherrer Institut, WHGA 123, 5232, Villigen PSI, Switzerland

    B. Delley

Authors
  1. M. V. Ryzhkov
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  2. A. L. Ivanovskii
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  3. B. Delley
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Correspondence to M. V. Ryzhkov.

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Ryzhkov, M.V., Ivanovskii, A.L. & Delley, B. Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle. Theor Chem Account 119, 313–318 (2008). https://doi.org/10.1007/s00214-007-0385-4

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  • DOI: https://doi.org/10.1007/s00214-007-0385-4

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