The structural, electronic and magnetic properties of AgnSc (n = 1-16) clusters have been studied on the basis of density functional theory and the CALYPSO structure prediction method. The optimized geometry exhibits that the growth process of Sc-doped silver clusters have a periodic structural change. The Ag atom grows around a basically invariant cluster core in each growth cycle. The Sc atom has a tendency to occupy the most highly coordinated position in the ground state. The infrared spectra, Raman spectra and photoelectron spectra of AgnSc clusters are forecasted and can be used to identify the structures of these clusters from experiments. The global maxima of the dissociation energy, the averaged binding energy and the gap of the energy level occur at n = 15 for the most stable AgnSc clusters, implying that the Ag15Sc can be perceived as a superatom. The magnetism analysis indicates that the magnetic moment of the Sc atom in AgnSc clusters decreases with the increase of the cluster. The change of the magnetic moment is proportional to the charge transfer between the Sc and Ag atoms.

The structural, electronic, and magnetic properties of AgnV (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy AgnV clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Agn + 1 (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of AgnV (n = 1–12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag2 excepted. The most possible dissociation channels are AgnV = Ag + Agn − 1V for n = 1 and 4–12 and AgnV = Ag2 + Agn − 2V for n = 2 and 3. The energy gap of AgnV cluster with odd n is much smaller than that of Agn + 1 cluster. Analyses of magnetic property indicate that the total magnetic moment of AgnV cluster mostly comes from V atom and varies from 1 to 5 μ B. The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.