Abstract
Following recent experimental work of Yuhara et al. [Surf. Sci. 616 (2013) 131], indicating that the atoms of immiscible Sn and Pb metals deposited on Ru(0001) form locally a close-packed two-dimensional alloy structure, we employ DFT simulations to establish the conditions for the occurrence of Sn–Pb ordered alloys on this substrate. To this end, we calculate the surface phase diagram of Sn and Pb co-adsorbed on Ru(0001) and determine ranges of doses of deposited Sn and Pb when the formation of a binary alloy is energetically more favorable than the growth of segregated pure phases of Sn and Pb. We find a general tendency towards alloying of Sn and Pb on Ru(0001), however, the observed dominant alloy phase depends on the assumed deposition procedure of compositionally minor and major elements. We identify the preferable Sn–Pb alloy structures in terms of their stoichiometry, lateral symmetry, as well as the optimal adatom configuration within the surface unit cell, and contrast the DFT-predicted structural models with available STM images.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
