Theoretical study of the electronic excited states in ultrathin ionic layers supported on metal surfaces: NaCl/Cu(lll)

摘要

We present a theoretical study of the electronic excited states in ultrathin ionic layers supported on metal surfaces. We have studied 1, 2, 3, and 4 monolayers of NaCl on a Cu(lll) surface. Energies, lifetimes, and associated wave functions of the excited states have been obtained with a joint, model potential-wave packet propagation approach. The excited state with the lowest energy has the character of an image potential state repelled from the surface by the NaCl layer. The next two states present a mixed character of image potential states and NaCl layer states corresponding to the quantization of the conduction band in the finite-size layer. We discuss the role of the layer thickness in decoupling these states from the metal surface and how it affects their lifetime.