Speaker
Description
We present the results of a computational study focusing on the radiation-induced fragmentation dynamics of Fe(CO)₅ precursor molecules on experimentally relevant substrates. A combination of different computational methods is employed, including (i) quantum chemistry methods and (ii) the irradiation-driven molecular dynamics method [1] using the software package MBN Explorer [2]. Following the previous study of Fe(CO)₅ fragmentation in the gas phase and in a cluster environment [3], this work extends the analysis to surface-bound conditions, taking into account the energy and momentum transfer between the molecule and the substrate. The role of the substrate in quenching bond dissociation events and suppressing molecular fragmentation is analyzed. Preliminary results are presented for two energy transfer mechanisms: a thermal mechanism, where excess kinetic energy is distributed among all atoms of the molecule, and a localized mechanism, where energy is deposited in a specific covalent bond [3,4]. In addition, the simulations provide detailed information on the kinetic energy evolution of intact Fe(CO)₅ molecules and their fragments. These findings aim to deepen the atomistic understanding of the radiation-induced chemistry during focused electron beam induced nanofabrication with Fe(CO)₅ and provide transferable insights for other precursors, such as MeCpPtMe₃ [4]. Ultimately, this research should contribute to the optimization of protocols for 3D nanoprinting of iron-based nanostructures for various technological applications.
Acknowledgments:
This work was supported from the grant of Specific university research – A2_FCHI_2025_037.
References:
[1] G.B. Sushko, I.A. Solov’yov, and A.V. Solov’yov, Eur. Phys. J. D 70, 217, (2016)
[2] I.A. Solov’yov, A.V. Yakubovich, P.V. Nikolaev, I. Volkovets, and A.V. Solov’yov, J. Comput. Chem. 33, 2412, (2012)
[3] B. Andreides, A.V. Verkhovtsev, J. Fedor, and A.V. Solov’yov, J. Phys. Chem. A 127, 3757, (2023)
[4] H. Lyshchuk, A.V. Verkhovtsev, J. Kočišek, J. Fedor, and A.V. Solov’yov, J. Phys. Chem. A 129, 2016, (2025)
