Probing the Structural, Electronic, and Magnetic Properties of Ag V (n = 1-12) Clusters.

The structural, electronic, and magnetic properties of Ag V (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 AgV clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag V (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, Ag excepted. The most possible dissociation channels are Ag V = Ag + Ag V for n = 1 and 4-12 and Ag V = Ag + Ag V for n = 2 and 3. The energy gap of Ag V cluster with odd n is much smaller than that of Ag cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag V cluster mostly comes from V atom and varies from 1 to 5 μ . The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.