Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 4, Pages 2284-2287Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1585013
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Ab initio absorption spectra and optical gaps for CdnSen (n=17,26,38) quantum dots are calculated using time-dependent density functional theory within the local density approximation. The spectra computed using the time-dependent local density approximation technique differ from the ones calculated using conventional approaches in both absorption threshold and spectral features. The time-dependent density functional spectra suppress surface contributions in the lower-energy region of the spectra. These contributions come from the Se atoms at the surface with two dangling bonds. The optical gaps calculated using the time-dependent approach are in good agreement with experimental results. (C) 2003 American Institute of Physics.
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