抄録
The effect of electron doping on the wave vector averaged 3d photoemission and inverse photoemission spectra is investigated for Cu-oxide finite clusters, including the intraatomic full multipole electrostatic interactions, by means of the recursion method. It is shown, by calculations for clusters containing up to four Cu atoms, that the doping leads to an upward shift of the upper edge of the main valence band relative to the d^9 → d^8 peak and a shift of the chemical potential (μ) to the lower edge of the conduction band of undoped systems. Also the upper valence band edge changes its character from “d^9 → d^9\underline{L}” to “d10 → d^9” with mainly xy, yz, zx and 3z^2-r^2 symmetries. The “mid-gap μ” in doped metals inferred from experimental results is interpreted as a consequence of the disregard of the shift of the valence band relative to the d^8 peak due to finite electron doping.
