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Reactive molecular dynamics simulations of organometallic compound W(CO)6 fragmentation,

The European Physical Journal D volume 73, Article number: 215 (2019) Cite this article

Abstract

Irradiation- and collision-induced fragmentation studies provide information about geometry, electronic properties and interactions between structural units of various molecular systems. Such knowledge brings insights into irradiation-driven chemistry of molecular systems which is exploited in different technological applications. An accurate atomistic-level simulation of irradiation-driven chemistry requires reliable models of molecular fragmentation which can be verified against mass spectrometry experiments. In this work fragmentation of a tungsten hexacarbonyl, W(CO)6, molecule is studied by means of reactive molecular dynamics simulations. The quantitatively correct fragmentation picture including different fragmentation channels is reproduced. We show that distribution of the deposited energy over all degrees of freedom of the parent molecule leads to thermal evaporation of CO groups and the formation of W(CO)n+ (n = 0 – 5) fragments. Another type of fragments, WC(CO)n+ (n = 0 – 4), is produced due to cleavage of a C–O bond as a result of localized energy deposition. Calculated fragment appearance energies are in good agreement with experimental data. These fragmentation mechanisms have a general physical nature and should take place in radiation-induced fragmentation of different molecular and biomolecular systems.

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Authors and Affiliations

  1. MBN Research Center, Altenhöferallee 3, 60438, Frankfurt am Main, Germany

    Pablo de Vera, Alexey Verkhovtsev, Gennady Sushko & Andrey V. Solov’yov

  2. Department of Medical Physics in Radiation Oncology, German Cancer Research Center, Im Neuenheimer Feld 280, 69120, Heidelberg, Germany

    Alexey Verkhovtsev

  3. On leave from Ioffe Institute, Politekhnicheskaya 26, 194021, St. Petersburg, Russia

    Alexey Verkhovtsev & Andrey V. Solov’yov

Authors
  1. Pablo de Vera
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  2. Alexey Verkhovtsev
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  3. Gennady Sushko
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  4. Andrey V. Solov’yov
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Correspondence to Pablo de Vera.

Additional information

Contribution to the Topical Issue “Dynamics of Systems on the Nanoscale (2018)”, edited by Ilko Bald, Ilia A. Solov’yov, Nigel J. Mason and Andrey V. Solov’yov.

Supplementary material in the form of one mp4 file available from the Journal web page at https://doi.org/10.1140/epjd/e2019-100232-9

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de Vera, P., Verkhovtsev, A., Sushko, G. et al. Reactive molecular dynamics simulations of organometallic compound W(CO)6 fragmentation,. Eur. Phys. J. D 73, 215 (2019). https://doi.org/10.1140/epjd/e2019-100232-9

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  • DOI: https://doi.org/10.1140/epjd/e2019-100232-9

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