Journal
PHYSICAL REVIEW LETTERS
Volume 86, Issue 9, Pages 1813-1816Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.1813
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The optical absorption spectra of Si-n H-m nanoclusters up to similar to 250 atoms are computed using a linear response theory within the rime-dependent local density approximation (TDLDA). The TDLDA formalism allows the electronic screening and correlation effects, which determine exciton binding energies, to be naturally incorporated within an ab initio framework. We find the calculated excitation energies and optical absorption gaps to be in good agreement with experiment in the limit of both small and large clusters. The TDLDA absorption spectra exhibit substantial blueshifts with respect to the spectra obtained within the time-independent local density approximation.
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