Structural and electronic properties of chain-like structures formed by mixed PbAl dimers on Si(001) - Computational DFT study

► Co-adsorption and aggregation of Pb and Al ad-atoms on Si(001) substrate. ► Comparison of the energies of the homogeneous and mixed chain-like structures composed of Al and Pb ad-atoms. ► Atomic structures and stability of mixed Al-Pb ad-dimers, ad-trimers, finite and infinite chain-like systems. ► Electronic properties of different Al-Pb mixed structures: metallic properties of mixed ad-dimers and ad-trimers.