Correction to “Ab Initio Molecular Dynamics Study of Alignment Resolved O₂ Scattering from Highly Oriented Pyrolytic Graphite”

High-Dimensional Atomistic Neural Network Potential to Study the Alignment-Resolved O2 Scattering from Highly Oriented Pyrolytic Graphite

“…The use of AIMD allowed us to accurately describe the molecule−surface interaction and obtain new information about the effect of the alignment of the impinging O 2 . Even if the alignment of the molecular axis of the side-on molecules in our simulations 24 was not exactly the same one used in the experiments (see below), the results were meaningful to understand the experimental observations regarding the alignment dependence of the in-plane scattering probabilities and the energy loss of the reflected molecules. In particular, the AIMD simulations showed that the molecules that are initially aligned parallel to the surface are more likely to scatter in-plane than those that are initially aligned perpendicular to the surface.…”

“…Hence, we used exactly the same initial conditions as in our previous AIMD calculations, 23 that is, the O 2 ZPE was neglected and the initial O 2 internuclear distance was set to the theoretical equilibrium bond length r e = 1.23 Å. Concerning the initial molecular alignment, we should mention that, as we communicated in the erratum 24 to our previous publication, during the preparation of the calculations for the present work, we found that the initial molecular alignments denoted as P X and P Y and used in our AIMD calculations 23 were not defined as we wrote and as are defined by Kurahashi and Kondo. 15 It is true that, in both cases, the molecular axis was aligned parallel to the graphite surface.…”