Role of core-shell energetics on anti-Mackay, chiral stacking in AgCu nanoalloys and thermally induced transition to chiral stacking

In AgCu nanoalloys a size-dependent transition to the chiral stacking from the anti-Mackay stacking has been predicted previously. This trend is explained by considering the interplay between the core-shell energetics. Results indicate that the energy changes in the Ag shell alone is not sufficient to explain the stability of the chiral stacking and the energy changes in the Cu core also need to be considered. In addition to this, thermally induced transition to chiral stacking was observed at sizes where anti-Mackay stacking is energetically favourable. On transition to the chiral stacking, the Ag-Ag, Ag-Cu and Cu-Cu bond lengths change significantly. These observations are also applicable for AgCu nanoalloys with incomplete Ag shells.