The IR-and Raman spectra of copper phthalocyanine (CuPc), as well as the isotopic wavenumber shifts upon 15 N substitution in CuPc, were investigated experimentally and theoretically. The symmetry of molecular vibrations was determined using polarized Raman spectra of an oriented CuPc single crystal. Density functional theory (DFT) calculations were used for the detailed assignment of different bands in the vibrational spectra of CuPc. Theoretically predicted geometry, wavenumbers and isotopic shifts are in a very good agreement with the experimental values. A comparison of experimentally obtained isotopic shifts with theoretical predictions allowed us to reveal some characteristic features of normal vibrations of CuPc molecule.

The first paragraph of the above mentioned article was accidentally deleted during preparation of the final version. The omitted first paragraph is shown here: Organic electronics has reached the market in a very short period of time, since the first organic light emitting device has been demonstrated. [1] Growth of organic thin films has been the focus of intensive investigations that in the recent years have gained knowledge about the involved mechanisms: substrate-molecule interaction versus molecule-molecule interaction, preparation parameters, substrate morphology (i.e., roughness, local defects, steps), and post growth treatment. [2-6] Here we investigate thin films of diindenoperylene deposited on Au(111) single crystals by using photoelectron emission microscopy (PEEM). We also discuss the effect of the growth on the film structure using the molecular orientation (i.e., the angle between the molecular axis and the substrate). The publisher apologizes for any inconvenience caused.

Resonant and preresonant Raman spectra obtained on diindenoperylene (DIP) thin films are interpreted with calculations of the deformation of a relaxed excited molecule with density functional theory (DFT). The comparison of excited state geometries based on time-dependent DFT or on a constrained DFT scheme with observed absorption spectra of dissolved DIP reveals that the deformation pattern deduced from constrained DFT is more reliable. Most observed Raman peaks can be assigned to calculated A(g)-symmetric breathing modes of DIP or their combinations. As the position of one of the laser lines used falls into a highly structured absorption band, we have carefully analyzed the Raman excitation profile arising from the frequency dependence of the dielectric tensor. This procedure gives Raman cross sections in good agreement with the observed relative intensities, both in the fully resonant and in the preresonant case.

We present x-ray photoemission spectroscopy (XPS) and near-edge x-ray absorption fine structure spectroscopy measurements taken on diindenoperylene (DIP) thin films of different thicknesses deposited on polycrystalline gold. Our investigations show that DIP films present flat lying molecules in the first layer, while the angle between the molecular axis and the surface increases with thickness. By using XPS, we find evidence for Stranski–Krastanov growth mode.

The results of our multitechnique investigation performed on diindenoperylene thin films deposited on rutile TiO2(110) show island growth, with crystallites nucleating preferentially along the [110] substrate crystallographic axis. The findings evidence that the films' properties at the interface are common to those found for a number of organic molecules deposited on the same substrate, revealing that the structural and morphological properties of organic thin films on rutile TiO2(110) are completely driven by its surface morphology.