Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects
Figure 3
Converged geometries of the TNT molecule above the MgO(001) surface: three layer surface, uppermost layer fully relaxed. (a) side view and (b) up view of position 1; (c) side view and (d) up view of position; (e) side view and (f) up view of position 3 and; (g) side view and (h) up view of position 4.