Fig. 8
From: A DFT study on hydrogen diffusion across zinc surfaces at low coverage
Left: Data similar to those in Fig. 5 for a model with two hydrogen atoms/super cell: the distance between the first atom and the origin is monitored to spot the change in the average, i.e. the shift from one equilibrium position to another. Right: Interatomic distance between hydrogens on the surface. Plateaus at distances around 6/8 Å can be seen. The smallest distance H–H is around 3Å but no trend for H–H forming a molecule can be seen. Red lines: raw data for all MD steps; black lines: window average for a time step of 0.2 ps.
