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Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Based on first-principles simulations, the structural stability and magnetic uniformity of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated. Among 50 stable isomers in the gas phase, only 15 could be accommodated into a zeolite pore and severe structural rearrangements occured depending on whether the solid angle at the Pt vertex bound to the supercage was larger than 2 sr (i.e. icosahedron). When van der Waals forces were included, the global minimum was found to be a new L-shaped cubic wire that is unstable in the gas phase. The total magnetization of the encapsulated Pt13 decreases due to the stabilization of less coordinated isomers, with the majority of clusters charaterized by a total magnetization of 2 μB, while the majority of free clusters exhibit a threefold value.