Nanostructure research is one of the focal points in modern condensed-matter physics as well as in its diverse applications. None of the cutting-edge research and applications remain untouched - from semiconductor device fabrication to biotechnology. There fore, a unified knowledge base of properties and characterisation approaches is urgently needed to make use of the full potential of nanostructure applications.
We propose a "Simulation Tool Valence-State Photoemission", i.e., a comprehensive set of established theory, generally validated approximations, and codes for application to nanostructures. Principal result is a method and computer code ready to be used by the community. The abinitio theoretical approach starts from, and extends beyond, the GW approximation to Green's functions theory of electronic excitations.
The tool will enable the description of photon-energy and polarisation dependence as well as surface and geometry effects of nanoclusters and surfaces. Accompanying material characterisation it will mark a breakthrough in the diverse field of nanostructures. The projects organisation ensures that theoretical investigations and experiment (inelastic x-ray scattering and photoemission) will be carried out in parallel, fine-tuning both to develop maximal progress.
Photoemission is chosen for it is one of the most promising spectroscopies for the experimental characterisation of nanostructures. However, unlike for optical and electron energy-loss spectroscopies, the theoretical description of valence-electron photoemission is, for the time being, poor. This mars the interpretation of measurements in many cases.
Together with experiment, this tool will therefore decisively contribute to establish valence-state photoemission as a key spectroscopy for nano structure characterisation. The tool will be applied to silicon and copper nanoclusters to investigate size and geometry dependence of various features of the photoemission spectra.
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