Shockley Surface States Revisited: A Comprehensive Density Functional Study

Full text: Shockley surface states are long known to be important for understanding molecular adsorption mechanisms or catalytic reactions. Here, we present a comprehensive ab-initio DFT study of all Shockley surface states of the (100), (110) and (111) facets of the fcc metals Al, Cu, Ag and Au. Particular care is put on the convergence of results with respect to the number of metallic layers. Also surface energies, work functions, and decay lengths of surface state wave functions into the bulk and into the vacuum are computed and compared to available experimental data. Moreover, we simulate angle-resolved photoemission intensities within the one-step model of photoemission. The presented results form a state-of-the-art theoretical benchmark and form a sound basis for further investigations of molecular adsorption and the role of surface states in the hybridization of molecular with metallic states. (author)