Theoretical study of ZnO (10(1)over-bar-0) and Cu/ZnO (10(1)over-bar-0) surfaces

Periodic HF/6-31G and a hybrid density functional, B3LYP/6-31G. calculation s have been carried out in order to determine the geometric and electronic structure of bulk ZnO. The lattice parameters, bulk modulus, charge distrib ution and band structure are reported. Surface energy and charge distributi on of the ZnO (10(1) over bar 0) surface are obtained, while top site adsor ption of Cu atoms on Zn or O atoms on the ZnO (10(1) over bar 0) surface ar e considered. Optimized distances, charge transfers. vibrational frequencie s and binding energies associated with both types of adsorption processes a re calculated. The theoretical results are compared with previous theoretic al studies and available experimental data. (C) 2001 Elsevier Science B.V. All rights reserved.