Pb chain-like structures on the clean Si(001) surface - A DFT study

► Theoretical study of the possible pathways for one-dimensional aggregation of Pb adatoms diffusing on Si(001). ► The most thermodynamically stable Pb chains are composed exclusively of inter-row ad-dimers. ► Monomer termination of Pb chain is more stable the that dimer termination. ► Atomic/electronic properties of such Pb-chain-like structures have been reported in detail.