Abstract
Several kinds of super structure have been recently observed by LEED measurements in alkali-atom adsorbed metal surfaces and attributed to substitutional adsorption in addition to simple adatom one. A first-principles study on the stable structure and its stability of such alkali-adsorbed systems, Cu(001)-Li and Al(001)-Na, is reviewed. Assuming the alkali-atom coverage of 0.5 and considering simple-adatom type c(2×2) and substitutional (2×1) and c(2×2) geometry, the most stable structure of Cu(001)-Li and Al(001)-Na is found to be substitutional (2×1) and c(2×2), respectively, being consistent with experiments. Mechanism of the stability is interpreted in terms of surface-vacancy formation and chemical bond formation. In any cases, the energy difference between these adsorbed systems is quite small (the order of 0.1 eV per adatom or less) and a complicated phase diagram may be possibly expected.
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.
