Dissociative Electron Attachment Cross Sections for Ni(CO)4, Co(CO)3NO, Cr(CO)6

TL;DR

This study uses simulations to determine dissociative electron attachment cross sections for Ni(CO)4, Co(CO)3NO, and Cr(CO)6, providing data crucial for their use in electron-induced deposition processes.

Contribution

The paper introduces a simulation-based approach to calculate DEA cross sections for common precursors, supplementing limited experimental data and aiding safer handling.

Findings

Calculated DEA cross sections for Ni(CO)4, Co(CO)3NO, and Cr(CO)6.

Comparison with experimental data where available.

Provides insights into molecular fragmentation at low electron energies.

Abstract

The Ni(CO)4, Cr(CO)6, Co(CO)3NO are some of the most common precursors used for the focused electron-induced deposition. Some of the compounds, even though extensively used have high requirements when it comes to handling, being explosives, highly flammable, and with high toxicity levels, as is the case of Ni(CO)4. We are employing simulations to determine values that are hard to determine experimentally, and compare them with DFT calculations and experimental data where available. Using Quantemol-N cross-sections simulations for dissociative electron attachment (DEA) at low electron energy, 0 - 20eV, gives valuable information on the fragmentation of the molecules, using their bond dissociation energies, electron affinities, and incident electron energies. The values obtained for the cross-sections are 0.12x10-18cm2 for Ni(CO)4, 4.5x10-16cm2 for Co(CO)3NO DEA cross-sections and 4.3x10-15cm2for Cr(CO)6.