https://doi.org/10.1140/epjd/s10053-023-00598-5
Regular Article – Atomic and Molecular Collisions
Atomistic modeling of thermal effects in focused electron beam-induced deposition of Me
Au(tfac)
1
MBN Research Center, Altenhöferallee 3, 60438, Frankfurt am Main, Germany
2
Department of Physics, Carl von Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129, Oldenburg, Germany
Received:
27
August
2022
Accepted:
12
January
2023
Published online:
25
January
2023
The role of thermal effects in the focused electron beam-induced deposition (FEBID) of MeAu(tfac) is studied by means of irradiation-driven molecular dynamics simulations. The FEBID of MeAu(tfac), a commonly used precursor molecule for the fabrication of gold-containing nanostructures, is simulated at different temperatures in the range of 
K. The deposit’s structure, morphology, growth rate, and elemental composition at different temperatures are analyzed. The fragmentation cross section for MeAu(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 MeAu(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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
