The Electronic and Structural Properties of NaxSy Nanoclusters

In this study, the structural and electronic properties of NaxSy (x+y=5) nanoclusters were investigated by density functional theory (DFT). Na-S is a material with potential in battery technologies. Therefore the smallest configurations of Na and S alloys are essential for applications in nanotechnology. Because electronic properties depend on the geometric structure, the minimum energy configurations were presented in detail. The most stable systems were determined as S5 and NaS4. The highest HLG value was obtained for the Na2S3 nanocluster. HLG values decrease with Na and S atom increase in bare clusters. Adding the S atoms to Na clusters or Na atoms to S clusters reduces the HLG values in general. Ionization potential and electron affinity values of clusters were also presented.