  Violet Lander (VL) (C108H104) is a large organic molecule that when deposited
on 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 molecular
dynamics study of this phenomenon. Our results show that it has its physical
basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability
between molecule and surface dimensions. This knowledge could be used to
engineer new molecules capable of displaying lock-and-key behavior with new
potential applications in nanotechology.
