CALCULATIONS ON THE AUGER-SPECTRA OF CLUSTERS MODELING POLYMER-CHAINS

Auger spectra of clusters modeling polyacetylene and polyethylene chains were calculated by an ab initio Green's-function method. Convergence of the line shape with increasing cluster size was reached with C6H8 and C6H14, respectively. In the polyacetylene sequence some gaps which are visible in the ethylene spectrum disappear almost completely for larger clusters while a feature due to delocalization emerges at low binding energies. In the polyethylene sequence a three-peak structure similar to that of methane can be identified in the spectra of the larger clusters. © 1990 The American Physical Society.