LAUSR

Abstract Chiral icosahedra have been previously reported for the core-shell AgCu nanoalloys. The chirality in these structures is due to the rearrangement of the Ag shell with achiral Cu core. In the current work, new type of chiral core-shell AgCu nanoalloys have been identified through a combination of growth simulations and global optimization searches using the basin hopping (BH) algorithm. These new AgCu nanoalloys, in contrast, have inherently chiral cores and belong to three different point group symmetries: T, D 3 , and C 5 . The energetic stability of these new chiral nanoalloys have been compared with other structures having chiral or anti-Mackay Ag shells with achiral Cu cores. The stability has also been studied with respect to the varying chemical composition at a fixed size of the nanoalloy. Finally, the analysis of the core-shell energetics reveal significant differences among the different types of structural motifs.