To understand recent (Formula presented)-decay NMR experiments on Li atoms chemisorbed on a Ru(001) surface, the work-function changes and the local density of states (LDOS) at (Formula presented) and at the Li nucleus are determined from first-principles local-density full potential linearized augmented plane wave calculations for three coverages (Formula presented) =1, 0.25, and 0.11) and two possible sites for Li (fcc and hcp). From full structure optimizations by means of total energy and atomic force calculations, both a surface and in-plane relaxation are found, and Li chemisorption site preferences are determined as a function of coverage. The calculated LDOS is constant for low coverage whereas the work function changes substantially—both in very good agreement with the (Formula presented)-decay NMR experiments. In contrast, the LDOS at high coverage is predicted to increase by a factor of 2.
|Number of pages||6|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 1998|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics