Stability of Au–Pd Core–Shell Nanoparticles,The Journal of Physical Chemistry C

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Stability of Au–Pd Core–Shell Nanoparticles
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-22 00:00:00 , DOI: 10.1021/acs.jpcc.7b04564
Carlos Fernández-Navarro ₁ , Sergio Mejía-Rosales ₂

Affiliation

The stability of Au–Pd alloys with sizes close to 3 nm and icosahedral, decahedral, and truncated octahedral geometries with Au_corePd_shell and Pd_coreAu_shell elemental distributions have been studied using canonical molecular dynamics simulations. The analysis of excess energy show that the Pd_coreAu_shell ordering is more stable than the Au_corePd_shell for particles of this size, while the analysis of the order parameter Q₆ revealed that some of the particles with Au_corePd_shell ordering exhibited geometric and structural changes previous to melting of the particles. Analysis of the local density of the species revealed that these changes are due to diffusion of Pd atoms into the inner core of the particles. The geometry and structure of all of the particles with Pd_coreAu_shell were preserved until just before the solid–liquid transition, as well as showing a lower melting temperature than the Au_corePd_shell particles.

中文翻译：

Au-Pd核壳纳米粒子的稳定性

已经使用规范的分子动力学模拟研究了尺寸接近3 nm的Au-Pd合金以及具有Au_芯Pd_壳和Pd_芯Au_壳元素分布的二十面体，十面体和截头八面体几何形状的稳定性。对过剩能量的分析表明，对于这种尺寸的颗粒，Pd_核Au_壳的排序比Au_核Pd_壳更稳定，而对阶数参数Q ₆的分析表明，一些具有Au_核Pd_壳的颗粒在颗粒熔化之前，有序排列呈现出几何和结构上的变化。对物种的局部密度的分析表明，这些变化是由于Pd原子扩散到颗粒的内核中所致。保留所有带有Pd_核Au_壳的颗粒的几何结构和结构，直到固-液转变之前，并且显示出比Au_核Pd_壳颗粒低的熔化温度。

更新日期：2017-09-23

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