INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces

A new parameterization for copper at the INDO/CI level is presented. Result s for excitation energies, ionization potentials, and electron detachment e nergies are presented for selected copper clusters with up to ten atoms. Th e parameterization gives improved results for calculations of spectroscopic properties for systems with significant copper-copper interactions, such a s clusters and model surfaces. Results for the Ols shakeup of CO attached t o Cu(100) model surfaces for the new parameters are compared with experimen ts and with results obtained using the standard parameters. (C) 2000 John W iley & Sons, Inc.