Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

TL;DR

This study uses first-principles simulations to explore how Pt13 nanoparticles behave inside NaY zeolite, revealing their structural stability, magnetic properties, and the effects of encapsulation and van der Waals forces.

Contribution

It identifies the stable isomers of Pt13 in zeolite, the impact of pore accommodation on structure, and the magnetic changes due to encapsulation and stabilization effects.

Findings

Only 15 of 50 gas-phase isomers fit into the zeolite pore.

The global minimum structure shifts to a new L-shaped cubic wire with van der Waals forces.

Encapsulation reduces total magnetization of Pt13 clusters.

Abstract

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 {\mu}B, while the majority of free clusters exhibit a threefold value.