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- W1453997311 abstract "This chapter discusses computational electron spectroscopy of gas-phase metal clusters. It presents a brief description of a DFT-based computational electron spectroscopy scheme, which incorporates a new correction technique addressed in the chapter. It presents results of the application of this scheme to metal clusters of different elements and sizes and show how the analyses of these results allow one to unravel the true meaning of and the reasons for the size-driven changes in EBE spectra observed in PES experiments. The chapter illustrates how by combining results of high-quality computations with data obtained in high-accuracy measurements one can use EBE spectra as a rich source of information on properties of systems and phenomena they exhibit. The scheme for conversion of the KS eigenenergies into EBEs is outlined in the chapter. The details of the computational methodology are also presented. The chapter presents and analyzes results for magnesium clusters. The analysis includes size, structure, and charge-state effects, and a discussion of the phenomenon of size-induced transition to metallicity." @default.
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- W1453997311 date "2007-01-01" @default.
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- W1453997311 title "Chapter 7 Computational electron spectroscopy of gas-phase metal clusters" @default.
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- W1453997311 doi "https://doi.org/10.1016/s1571-0785(07)12007-1" @default.
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