Abstract
The alkali substituted boron (Bn and Bn−1X with n = 2 – 4, X = Li, Na and K), have been theoretically investigated using time dependent density functional theory calculations. The geometric structures and optical properties of these clusters are systematically analyzed. The impact of doping alkali atom on replacing one boron from Bn clusters are studied for binding energy per atom, ionization potential, electron affinity and optical gap. The optical spectra have been examined for pure and alkali doped boron. The absorption spectra formed by quite smooth peaks. The main effect of alkali doping is that wider energy range distribution with a significant reduction of the oscillator strength comparative to the pure clusters.
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