LAUSR

AbstractUsing first principles electronic structure calculations, we have explored the effects of separate substitutional dopings with Cd/Cr dopants on the structural, mixing and electronic properties of binary CunAg13−n nano-clusters for every possible composition of its two constituents. Both the two classes of the doped CuAg clusters as well as the undoped CuAg clusters, adopt a core-shell structural pattern. It is seen that both types of dopings induce enhanced charge transfer and, thereby, increase the mixing trend. We find that the Cd doping for the binary CuAg clusters is energetically more favorable, while the Cr doping would prefer to dope in the mono-atomic Cu13 cluster. The enhanced mixing trend of the doped CuAg nano-clusters, has also been verified by studying the melting behavior of their magic compositions. Graphical AbstractTuning properties of bimetallic CuAg nano-clusters keeping its core-shell structure intact