Structural evolution, electronic and magnetic properties investigation of V3Sin− (n = 14–18) clusters based on photoelectron spectroscopy and density functional theory calculations

The structural evolution and electronic properties of V3Sin− (n=14–18) were investigated by the combination of high-resolution photoelectron spectroscopy (PES) measurements and density functional theory calculations. The ground-state structures of these clusters were confirmed by the comparison of the simulated and experimental spectra. The three V atoms tend to bond with each other, usually forming an acute triangle surrounded by Si atoms which is a nascent nanoscale analogue to bulk phase segregation.