Research Article

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.
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(a)
359202.fig.003b
(b)
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(c)
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(d)
359202.fig.003e
(e)
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(f)
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(g)
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(h)