Comment on "Perturbation theory of scattering for grazing-incidence fast-atom diffraction", by W. Allison, S. Miret-Artés and E. Pollak, , 2022, , 15851.

In this comment we discuss some aspects of , 2022, , 15851, by Allison , an article intensely motivated by our study of grazing incidence fast atom diffraction (GIFAD) for He-KCl(001) [G. A. Bocan, H.

Anomalous KCl(001) Surface Corrugation from Fast He Diffraction at Very Grazing Incidence.

We present theoretical and experimental evidence of an anomalous surface corrugation behavior in He-KCl(001) for incidence along ⟨110⟩. When the He normal energy decreases below 100 meV, i.e.

A simple scheme for finding magnetic aromatic hydrocarbon molecules.

Polycyclic aromatic hydrocarbon (PAH) molecules such as quasi-unidimensional oligo-acene and fused azulene display interesting properties for increasing chain length. However, these molecules can be hard to explore computationally due to the number of atoms involved and the fast-increasing numerical cost when using many-body methods. The identification of magnetic PAH molecules is most relevant for technological applications and hence it would be of particular interest to develop rapid preliminary checks to identify likely candidates for both theoretical and experimental pursuits.

Dissociative adsorption dynamics of nitrogen on a Fe(111) surface.

We study the dissociative adsorption dynamics of N on clean bcc Fe(111) surfaces. We base our theoretical analysis on a multidimensional potential energy surface built from density functional theory. The dissociative sticking probability is computed by means of quasi-classical trajectory calculations.

Adsorption dynamics of molecular nitrogen at an Fe(111) surface.

We present an extensive theoretical study of N adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional theory (DFT) calculations for the system, with quasi-classical trajectory (QCT) calculations to simulate the adsorption dynamics. There are four molecular adsorption states, usually called γ, δ, α, and ε, arising from our DFT calculations.

Abiotic degradation of glyphosate into aminomethylphosphonic acid in the presence of metals.

Glyphosate [N-phosphono-methylglycine (PMG)] is the most used herbicide worldwide, particularly since the development of transgenic glyphosate-resistant (GR) crops. Aminomethylphosphonic acid (AMPA) is the main glyphosate metabolite, and it may be responsible for GR crop damage upon PMG application. PMG degradation into AMPA has hitherto been reckoned mainly as a biological process, produced by soil microorganisms (bacteria and fungi) and plants.

Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver metal surfaces.

We investigate the role played by electron-hole pair and phonon excitations in the interaction of reactive gas molecules and atoms with metal surfaces. We present a theoretical framework that allows us to evaluate within a full-dimensional dynamics the combined contribution of both excitation mechanisms while the gas particle-surface interaction is described by an ab initio potential energy surface. The model is applied to study energy dissipation in the scattering of N(2) on W(110) and N on Ag(111).

The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces.

We study the dissociative adsorption of N(2) on W(100) and W(110) by means of density functional theory and classical dynamics. Working with a full six-dimensional adiabatic potential energy surface (PES), we find that the theoretical results of the dynamical problem strongly depend on the choice of approximate exchange-correlation functional for the determination of the PES. We consider the Perdew-Wang-91 [Perdew et al.