Theoretical study on the structures and properties of neutral and anionic molecular clusters Y₆S_n^0/- (n = 1-12)

Transition metal (TM) doped sulfur clusters, because of their novel physicochemical properties, have significant applications in fields such as new energy and nanomaterials, and have thus received widespread attention from scientists. Theoretical studies on the structures and properties of TM doped sulfur clusters are essential for designing novel nanomaterials. Therefore, we deeply studied the ground state structures, evolutionary patterns, electronic and optical properties of molecular clusters Y₆S_n^0/- (n = 1-12). The relative stability, HOMO-LUMO gaps, and thermodynamic stability of the ground state structure Y₆S_n^0/- (n = 1-12) indicate that the Y₆S₈^- cluster not only has thermodynamic stability, but also possesses relative stability. The aforementioned findings suggest that the Y₆S₈^- cluster are the most suitable building block for further development into a potential optoelectronic material.

The ground state structures were studied using global search Artificial Bee Colony (ABC) algorithm combined with density functional theory (DFT) and implemented in Gaussian 09 software package. The photoelectron spectra as well as Infrared and Raman spectra were simulated using Multiwfn and Gaussian View software, respectively. The adaptive natural density partitioning (AdNDP) analysis was performed on the most stable configuration Y₆S₈^- using visual molecular dynamics (VMD) software.