Structures and absorption optical spectra of sulfur cluster S8

We employ a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique (PDFMD) to determine the ground state structures of sulfur cluster S8, and apply a linear response method within the adiabatic time-dependent density-functional theory (TDDFT) and the local density approximation (TDLDA) to calculate optical absorption spectra. It is found that the ground state structure of sulfur cluster S8 belongs to a crown-shaped D4d symmetry structure and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.