Structures and absorption spectra of sulfur cluster S9 via first-principles calculations

Abstract

We have applied a finite-difference pseudopotential density-functional theory in real space with Langevin molecular dynamics annealing technique to determine the ground state structure of S 9 cluster, and a linear response method within the adiabatic time-dependent density-functional theory (TDDFT) with the local density approximation (TDLDA) to calculate the optical absorption spectra . It is found that the ground state structure of sulfur cluster S 9 belongs to C 2 symmetry structure. It seems that our ground state structures of S 9 are more stable than other theoretical results. Our results show that the calculated ground state structures of S 9 cluster are hardly dependent on the initial structure of S 9 cluster. The calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.