Modelling the structural evolution, electronic structures and optical properties of Sc6Sen0/- (n = 1–12) clusters

AI Insight

This study investigates the structural evolution, electronic properties, and optical characteristics of scandium selenide clusters Sc6Sen (neutral and anionic, with n = 1 to 12) using computational modelling. The research tracks how the geometric and electronic structure of these clusters changes as selenium atoms are progressively added to the scandium core. The findings provide insight into the transition from metal-rich to chalcogenide-rich cluster configurations and their associated optical absorption features.

Why it matters

Understanding the size-dependent properties of transition metal chalcogenide clusters at the nanoscale can inform the rational design of new materials for applications in optoelectronics, photocatalysis, and semiconductor technology.