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Violet Lander (VL) (C108H104) is a large organic molecule that when depositedon Cu (110) exhibited lock-and-key like behavior (Otero et al., Nature Mater.3, 779 (2004)). In this work we report on a detailed fully atomistic moleculardynamics study of this phenomenon. Our results show that it has its physicalbasis in the interplay of the molecular hydrogens and the Cu(110) atomicspacing, which is a direct consequence of an accidental commensurabilitybetween molecule and surface dimensions. This knowledge could be used toengineer new molecules capable of displaying lock-and-key behavior with newpotential applications in nanotechology.

Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander