Role of the Molecular Environment in Quenching the Irradiation-Driven Fragmentation of Fe(CO)5: A Reactive Molecular Dynamics Study

0572005 - ÚFCH JH 2024 RIV US eng J - Journal Article
Andreides, B. - Verkhovtsev, A. V. - Fedor, Juraj - Solov'yov, Andrey V.
Role of the Molecular Environment in Quenching the Irradiation-Driven Fragmentation of Fe(CO)5: A Reactive Molecular Dynamics Study.
Journal of Physical Chemistry A. Roč. 127, č. 17 (2023), s. 3757-3767. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT EF16_026/0008382; GA ČR(CZ) GA20-11460S
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) CZ.02.1.01/0.0/0.0/16_026/0008382
Institutional support: RVO:61388955
Keywords : molecular dynamics * argon * Iron compounds
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Open access

Irradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with focused particle beams. In this study, reactive molecular dynamics simulations have been performed to analyze the role of the molecular environment on the irradiation-induced fragmentation of molecular systems. As a case study, we consider the dissociative ionization of iron pentacarbonyl, Fe(CO)5, a widely used precursor molecule for focused electron beam-induced deposition. In connection to recent experiments, the irradiationinduced fragmentation dynamics of an isolated Fe(CO)5+ molecule is studied and compared with that of Fe(CO)5+ embedded into an argon cluster. The appearance energies of different fragments of isolated Fe(CO)5+ agree with the recent experimental data. For Fe(CO)5+ embedded into an argon cluster, the simulations reproduce the experimentally observed suppression of Fe(CO)5+ fragmentation and provide an atomistic-level understanding of this effect. Understanding irradiation-driven fragmentation patterns for molecular systems in environments facilitates the advancement of atomistic models of irradiation-induced chemistry processes involving complex molecular systems.
Permanent Link: https://hdl.handle.net/11104/0342841