磁性Pt13纳米粒子在NaY分子筛中的结构稳定性和均匀性
Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite
摘要：
基于第一性原理模拟，研究了Pt13纳米粒子在NaY分子筛中的结构稳定性和磁性均匀性.在气相中的50个稳定异构体中，只有15个可以容纳到沸石孔中，并发生严重的结构重排，这取决于与超笼结合的Pt顶点处的立体角是否大于2sr（即二十面体）。当范德华力被包括在内时，发现全局最小值是一个新的L形立方线，在气相中是不稳定的。包裹的Pt 13的总磁化强度由于配位较少的异构体的稳定性而降低，大多数簇的特征在于总磁化强度为2 μB，而大多数自由簇表现出三倍的值。
英文摘要：
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.
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