Geometric structures, stabilities, and electronic properties of SrSi n (n = 1-12) clusters have been investigated using the density-functional theory within the generalized gradient approximation. The optimized geometries indicate that one Si atom capped on SrSi n−1 structure and Sr atom capped Si n structure for difference SrSi n clusters in size are two dominant growth patterns. The calculated average binding energy, fragmentation energy, second-order energy difference, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital (HOMO-LUMO) gaps show that the doping of Sr atom can enhance the chemical activity of the silicon framework. The relative stability of SrSi 9 is the strongest among the SrSi n clusters. According to the mulliken population and natural population analysis, it is found that the charge in SrSi n clusters transfer from Sr atom to the Si n host. In addition, the vertical ionization potential, vertical electron affinity, and chemical hardness are also discussed and compared.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.