Determination of Structure of Diamond Nanoparticles by means of ab initio Calculations of Vibrational Excitation by Electron Impact

Abstract: Electron energy loss spectroscopy (EELS) belongs to the most important experimental methods for studying structure and chemical properties of solid state surfaces. As with any other spectroscopy, calculations based on the quantum theory are an indispensable tool for understanding the observed spectra and their interpretation for determination the structure and chemical properties of studied molecular species. The purpose of this presentation is to show what can be done by ab initio calculations in this respect. The presentation will consist from two parts. In the first one we show our results obtained for small and medium-sized organic molecules in the gas phase. Recent progress permits us now to think about applications to larger molecules such as diamond nanoclusters. This will be the topic of the second part of the presentation. However, we are lacking expertise in the soli-state theory. Hence we will only present our plans how to treat real diamond nanoclusters by smaller models, hoping to hear valuable advice from our colleagues, physicists, who are experts in the solid-state theory.