Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 127, Issue 17, Pages 3757-3767Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.2c08756
Keywords
-
Ask authors/readers for more resources
In this study, the role of the molecular environment on the irradiation-induced fragmentation of molecular systems was analyzed using reactive molecular dynamics simulations. The dissociative ionization of iron pentacarbonyl, Fe(CO)5, was used as a case study. The simulations showed agreement with recent experimental data for isolated Fe(CO)5+ and provided insights into the suppression of fragmentation when Fe(CO)5+ is embedded into an argon cluster.
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available