Energetic corrugation

Multi-dimensional DFT calculations show that the PES actually varies considerably with molecular orientation and impact point on the surface [21,23]. Universally, barriers for dissociation are substantially lower with molecular bonds nearly parallel to the surface. V is also laterally corrugated in the unit cell, both in magnitude and in location relative to the surface plane. The variation in the magnitude of V with X,Y has been labeled energetic corrugation, while the variation in its position... 

Figure 2 A PES dependent on surface site. In this case, the surface is energetically corrugated, i.e. the barrier to dissociation is greater at some sites than at others. The high barriers shadow the lower barriers when molecules are incident off-normal, leading to...

Do, a, and y are parameters that characterize the adsorption energy, the energetic corrugation, and the anisotropy, respectively, zj and zj describe the equilibrium distance of the molecule from the surface, Pq and Pu the curvature of the potential, x, y and 2 are the atom coordinates and Lx and Ly are the box dimensions, m and n denote the number of elementary cells along the x and y directions of the periodic box thus, Lx/m and Ly/n are the lattice constants of the surface elementary cell. For the simulation of bulk water in contact with a crystal, this assumption does not lead to serious defects, considering the very approximate nature of the currently used... 

Nonetheless, there are also strong indications that even smooth films do not necessarily represent equilibrium situations as the actual surface topography depends on the thermal treatment the sample has experienced. In fact, the existence of corrugated block copolymer surfaces is difficult to explain based on equilibrium arguments only. As for the case of defect structures, island-hole patterns might reflect meta-stable states which energetically differ only slightly from the ideally smooth surface states. 

Jagjello J, Olivier JP 2D-NLDFT adsorption models for carbon sht-shaped pores with surface energetical heterogeneity and geometrical corrugation. Carbon 55 70-80, 2013a. 

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