The Sticking of N2 on W(100) Surface: An Improvement in the Description of the Adsorption Dynamics Further Reconciling Theory and Experiment

The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface in which long-range interactions are suitably characterized and represented by the Improved Lennard-Jones function. The new potential energy surface is used to carry out molecular dynamics simulations by adopting a semiclassical collisional method that explicitly includes the interaction with the surface phonons. The results of the sticking probability, evaluated as a function of the collision energy, are in good agreement with those obtained in the experiments and improve the already good comparison recently obtained with calculations performed using interactions from the Density Functional Theory method and corrected for long-range van der Waals contributions. The dependence of trapping probability on the surface temperature for a well-defined collision energy has also been investigated.

Automated summary

The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface. Molecular dynamics simulations with a semiclassical collisional method were performed, which included the interaction with surface phonons. The results showed good agreement with experimental data and improved upon previous calculations using Density Functional Theory and long-range van der Waals corrections. Additionally, the dependence of trapping probability on surface temperature for a given collision energy was investigated.