Activity 9: Comparing simulation and experiment with R-factors

In order to extract precise crystallographic information from electronic spectroscopy, we need to compare MsSpec calculations with experimental results and adjust the modelling parameters to simulate the experiment as accurately as possible.

R-factors (reliability factors) are commonly used for this task. In the following example, we will see how MsSpec can extract the adsorption geometry of molecule.

The unusual tilt of CO molecule on Fe(001)

The carbon monoxide molecule can be adsorbed onto a Fe(001) surface in the hollow site. It was experimentally demonstrated that the CO molecule is tilted by 55\(\pm\)2° in <100> azimuthal directions. The molecule is bonded to the Fe surface by the carbon atom and the adsorption height was estimated to be \(\sim\) 0.6 Å.