Geometries and stabilities of Ag-doped Sin (n=1–13) clusters: A first-principles study

The structures of AgSin (n=1–13) clusters are investigated using first-principles calculations. Our studies suggest that AgSin clusters with n=7 and 10 are relatively stable isomers and that these clusters prefer to be exohedral rather than endohedral. Moreover, doping leaves the inner core structure of the clusters largely intact. Additionally, the plot of fragmentation energies as a function of silicon atoms shows that the AgSin are favored to dissociate into one Ag atom and Sin clusters. Alternative pathways exist for n>7 (except n=11) in which the Ag–Si cluster dissociates into a stable Si7 and a smaller fragment AgSin−7. The AgSi11 cluster dissociates into a stable Si10 and a small fragment AgSi. Lastly, our analysis indicates that doping of Ag atom significantly decreases the gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for n>7.