Abstract
A finite-difference pseudopotential density-functional theory in real space and the Langevin molecular dynamics annealing technique as well as the adiabatic time-dependent density functional theory within the time-dependent local density approximation (TDLDA) are applied to the descriptions of structures and optical absorption spectra of sulfur cluster S6. It is found that the ground-state structure of S6 belongs to either a boat-shaped C2v or chair-shaped D3d symmetry structure and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. PACS Nos.: 31.15.Ew, 31.15.Qg, 36.40.c
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