Figure 1

Schematic representation of finite silicon-doped carbon wire nanojunction between two semi-infinite quasi one-dimensional carbon leads. The irreducible region and matching domains are distinguished (please see subsection ‘Phase field matching theory’ in the ‘Methods’ section for more details). The binding energies for a given atomic site and the coupling terms between neighbor atoms with corresponding interatomic distances are depicted. The n and n^′indices for the coupling parameters are dropped for simplicity.