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Atomistic modeling of thermal effects in focused electron beam-induced deposition of Me\(_2\)Au(tfac)

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Abstract

The role of thermal effects in the focused electron beam-induced deposition (FEBID) of Me\(_2\)Au(tfac) is studied by means of irradiation-driven molecular dynamics simulations. The FEBID of Me\(_2\)Au(tfac), a commonly used precursor molecule for the fabrication of gold-containing nanostructures, is simulated at different temperatures in the range of \(300-450\) K. The deposit’s structure, morphology, growth rate, and elemental composition at different temperatures are analyzed. The fragmentation cross section for Me\(_2\)Au(tfac) is evaluated on the basis of the cross sections for structurally similar molecules. Different fragmentation channels involving the dissociative ionization (DI) and dissociative electron attachment (DEA) mechanisms are considered. The conducted simulations of FEBID confirm experimental observations that deposits consist of small gold clusters embedded into a carbon-rich organic matrix. The simulation results indicate that accounting for both DEA- and DI-induced fragmentation of all the covalent bonds in Me\(_2\)Au(tfac) and increasing the amount of energy transferred to the system upon fragmentation increase the concentration of gold in the deposit. The simulations predict an increase in Au:C ratio in the deposit from 0.18 to 0.32 upon the temperature increase from 300 to 450 K, being within the range of experimentally reported values.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The datasets generated during and/or analyzed during the current study are available from the corresponding author upon reasonable request].

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Acknowledgements

The authors acknowledge financial support from the Deutsche Forschungsgemeinschaft (Project no. 415716638), and the European Union’s Horizon 2020 research and innovation programme-the RADON project (GA 872494) within the H2020-MSCA-RISE-2019 call. This article is also based upon work from the COST Action CA20129 MultIChem, supported by COST (European Cooperation in Science and Technology). The possibility of performing computer simulations at the Goethe-HLR cluster of the Frankfurt Center for Scientific Computing is gratefully acknowledged.

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Authors and Affiliations

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

    Alexey Prosvetov, Alexey V. Verkhovtsev, Gennady Sushko & Andrey V. Solov’yov

  2. Department of Physics, Carl von Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129, Oldenburg, Germany

    Alexey Prosvetov

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Contributions

Conceptualization and methodology were performed by AVS, AVV, AP; investigation, data curation, formal analysis by AP, AVV; software by GS; writing—original draft—by AP, AVV; writing—review & editing—by AVS, AVV, AP; supervision by AVS.

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Correspondence to Alexey Prosvetov.

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Prosvetov, A., Verkhovtsev, A.V., Sushko, G. et al. Atomistic modeling of thermal effects in focused electron beam-induced deposition of Me\(_2\)Au(tfac). Eur. Phys. J. D 77, 15 (2023). https://doi.org/10.1140/epjd/s10053-023-00598-5

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