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Abstract

In summary, our results present a comprehensive picture of the
deposition and self-assembly of thermally stable rhenium com-
plexes on the Ag(001) surface. All steps in the molecular growth
of fac-Re(bpy)(CO)3Cl on silver rely on the availability of step
edges aligned along 〈110〉. Using large-scale DFT calculations the
growth hierarchy can be understood and interpreted in terms
of the underlying molecular structures and the corresponding
binding energies. Rearrangement of the substrate atoms is
involved in the molecular cluster growth affecting the local step
orientation. This promotes the formation of well-ordered struc-
tures. The resulting long-range ordered 1D molecular wires are
found to be the prerequisite for 2D growth resulting in long-range
ordered molecular monolayers and finally for growing 3D
structures. Our results show how well-designed surface mor-
phology can be used to guide and control molecular self-assembly
in 1D, 2D as well as 3D.