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Surface Strain Improves Molecular Adsorption but Hampers Dissociation forN2on theFe/W(110)Surface
2014
Physical Review Letters
We compare the adsorption dynamics of N 2 on the unstrained Fe(110) and on a 10% expanded Fe monolayer grown on W(110) by performing classical molecular dynamics simulations that use potential energy surfaces calculated with density functional theory. Our results allow us to understand why, experimentally, the molecular adsorption of N 2 is observed on the strained layer but not on Fe (110) . Surprisingly, we also find that while surface strain favors the molecular adsorption of N 2 it seems,
doi:10.1103/physrevlett.113.066103
pmid:25148338
fatcat:egtzwhtn4vdd3mxcqc5j4oui5q