Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

Absorption spectra for Sn clusters （n=2...8） are calculated using an adiabatic time-dependent density functional formalism within the local density approximation （LDA）. We compare the calculated spectra with those computed using a simple LDA approach. The time-dependent LDA （TDLDA） spectra display a significant blue shift with respect to the LDA spectra. The calculated spectra present a variety of features that can be used for comparison with future experimental investigations. We also obtain a significant threshold absorption, which can distinguish between different ground states of the sulfur clusters. In addition, the polarizabilities of the clusters are calculated by using the higherorder finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters considered are higher than the value estimated from the ＇hard sphere＇ model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.

Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

Absorption spectra for S₂ clusters (n=2\ldots8) are calculated using an adiabatic time-dependent density functional formalism within the local density approximation (LDA). We compare the calculated spectra with those computed using a simple LDA approach. The time-dependent LDA (TDLDA) spectra display a significant blue shift with respect to the LDA spectra. The calculated spectra present a variety of features that can be used for comparison with future experimental investigations. We also obtain a significant threshold absorption, which can distinguish between different ground states of the sulfur clusters. In addition, the polarizabilities of the clusters are calculated by using the higher-order finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters considered are higher than the value estimated from the `hard sphere' model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with increasing cluster size. The polarizabilities are closely related to the HOMO--LUMO gaps and the geometrical configurations.