Inelastic Scattering of N2 off W(001): Reconciling Experiment and Theory at Low Collision Energies

• Published in: Journal of physical chemistry. C Vol. 122; no. 50; pp. 28856 - 28861
• Main Authors: Ibarguen, C, Larregaray, P, Peña-Torres, A, Crespos, C
• Format: Journal Article
• Language: English
• Published: American Chemical Society 20.12.2018
• Subjects: electrons; nitrogen; physical chemistry; potential energy; van der Waals forces
• ISSN: 1932-7447; 1932-7455; 1932-7455
• DOI: 10.1021/acs.jpcc.8b10358

The inelastic scattering dynamics of N2 off W(001) has recently been the subject of theoretical investigations, which were found to be unable to describe low-collision-energy molecular beam experiments. This discrepancy was suggested to originate from the neglect of van der Waals interactions in the construction of the potential energy surface. By making use of a newly developed potential energy surface, accounting for such dispersion interactions, we show that quasi-classical dynamics simulations, including dissipation to surface electrons and phonons, lead to an adequate description of the low-collision-energy experiments and, more specifically, the trapping-desorption component of inelastic scattering. This work highlights the prominent influence of van der Waals forces on gas–surface dynamics observables in the low-collision-energy regime.