Probing the Structural, Electronic, and Magnetic Properties of AgnV (n = 1–12) Clusters

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 μB. The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.