# Simulation of Radiation Damage on [M(COD)Cl]$_2$ using Density Functional Theory

## TL;DR

This study demonstrates how density functional theory can model radiation-induced electronic structure changes in organometallic compounds, aiding interpretation of experimental X-ray data and understanding damage mechanisms.

## Contribution

It introduces a novel application of DFT to simulate radiation damage in [M(COD)Cl]$_2$ complexes, linking theoretical spectra with experimental X-ray observations.

## Key findings

- DFT accurately models electronic structure changes due to X-ray irradiation.
- Calculated spectra correlate well with experimental X-ray photoelectron spectra.
- The approach provides insights into atomic-level damage processes.

## Abstract

Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental conditions, such as those exposed to X-ray radiation during routine characterisation. Despite the clear benefit in this use case to shed further light on intermolecular damage processes, the use of theory to study radiation damage of samples is still not commonplace, with very few studies in existing literature. In this paper, we demonstrate the potential of density functional theory for modelling the electronic structure of two industrially important organometallic systems of the formula [M(COD)Cl]$_2$ where M=Ir/Rh and COD=1,5-cyclooctadiene, which are subject to X-ray irradiation via X-ray Diffraction and X-ray Photoelectron Spectroscopy. Our approach allows calculated spectra to be compared directly to experimental data, in this case, the X-ray photoelectron valence band spectra, enabling the valuable correlation of individual atomic states to the electronic structure.