Spectroscopy and Dynamics of Giant PAH’s: from Molecules to Nano‐structured Carbon Materials

Abstract

Some recent results are presented based on a “molecular” approach to the study and the prediction of the structural and spectroscopic characteristics of nanostructured graphitic materials. QCFF/PI Quantum Chemical calculations have been performed on several polycyclic aromatic hydrocarbons (PAHs) of different and well defined structure and size. This study identifies peculiar structural characteristics of PAHs, originating from the confinement of π electrons. These characteristics are directly related to the features observed in their Raman spectra. On this basis the Raman response of a disordered carbon material containing nanosized graphitic domains has been computed.