Theoretical study of the near-edge Cu L x-ray absorption spectrum of copper phthalocyanine - art. no. 085105

Copper tetraazaporphyrin is used as a model for copper phthalocyanine in th eoretical simulations of the features observed at the Cu L-2,L-3 near-edge x-ray absorption spectra. Theoretical results obtained by a density-functio nal theory approach provided interpretations of the different features obse rved experimentally, including the so-called white line and the satellite s tructures, leading to the conclusion that the solid phase arrangement exert s no significant influence on the shape of the Cu L-2,L-3 copper molecular spectrum. The calculations show that the unoccupied 3d levels are essential ly located in the plane (3d(x2y2)) of the molecule with a small contributio n that has an out-of-plane 3d(z2-y2) and 3d(xz,yz) character. The angular d ependence of the copper unoccupied electronic levels could be used to confi rm the orientation of the copper tetraazaporphyrin on the substrates.