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

The structures of Ag Si n ( n = 1 - 13 ) clusters are investigated using first-principles calculations. Our studies suggest that Ag Si n 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 Ag Si n are favored to dissociate into one Ag atom and Si n clusters. Alternative pathways exist for n > 7 (except n = 11 ) in which the Ag-Si cluster dissociates into a stable Si 7 and a smaller fragment Ag Si n − 7 . The Ag Si 11 cluster dissociates into a stable Si 10 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 .