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- W1999667089 abstract "Excitation energies and absorption spectra of small hydrogenated silicon clusters are calculated within the framework of time-dependent density-functional response theory. The calculations employ several different approximations for the exchange-correlation kernel, including the local density approximation as well as asymptotically correct Leeuwen–Baerends and Casida–Salahub potentials. The structures of the theoretical spectra are analyzed in detail and the positions of the absorption peaks obtained with different exchange-correlation kernels are matched to the available experimental data based on the oscillator strength and symmetry of electronic transitions. The calculated absorption gaps are compared to the experimental values and discussed in terms of the applicability of common theoretical and experimental definitions for optical gaps to small clusters. (© 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
- W1999667089 created "2016-06-24" @default.
- W1999667089 creator A5064553861 @default.
- W1999667089 date "2003-09-01" @default.
- W1999667089 modified "2023-09-25" @default.
- W1999667089 title "Optical excitations in small hydrogenated silicon clusters: comparison of theory and experiment" @default.
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- W1999667089 doi "https://doi.org/10.1002/pssb.200303242" @default.
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