Self-consistent electronic structure of 6- and 18-layer Cu(111) films

With the use of the self-consistent linear combination of Gaussian orbitals method, the energy bands of 6- and 18-layer Cu(111) films are calculated and compared with earlier calculations of 7- and 19-layer Cu(001) films. A large number of surface-state and surface-resonance bands are found, including one pushed out of the top of the d bands throughout the two-dimensional Brillouin zone. A comparison is made of the actual surface excess electronic charge with that obtained from a projected density of states, and the meaning of the discrepancy is discussed.