Infoscience

Journal article

First Principles Study of Photoelectron-Spectra of Cu-N(-) Clusters

We have determined equilibrium geometries and electronic properties of neutral and anionic Cu-n (n = 2,9) clusters by means of first principles calculations in which s and d electrons are treated on equal footing. We find that the calculated electronic density of states is inadequate to interpret photoelectron spectra of Cu-n(-) clusters. We obtain good agreement between calculated excitation energies and experimental spectra when we include final states effects.

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