AgPd@Pt nanoparticles with different morphologies of cuboctahedron, icosahedron, decahedron, octahedron, and Marks-decahedron: insights from atomistic simulations,Inorganic Chemistry Frontiers

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AgPd@Pt nanoparticles with different morphologies of cuboctahedron, icosahedron, decahedron, octahedron, and Marks-decahedron: insights from atomistic simulations
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2018-02-05 00:00:00 , DOI: 10.1039/c7qi00748e
Hamed Akbarzadeh _{1,

2,

3,

4,

5} , Mohsen Abbaspour _{1,

2,

3,

4,

5} , Esmat Mehrjouei _{1,

2,

3,

4,

5} , Maliheh Kamrani _{1,

2,

3,

4,

5}

Affiliation

In this study, the thermal stabilities of trimetallic nanoclusters of AgPd@Pt with different morphologies of cuboctahedron (CO), icosahedron (Ih), decahedron (Dh), octahedron (Oh), and Marks-decahedron (m-Dh) have been investigated using molecular dynamics (MD) simulation. Our results showed that the core@shell nanostructure is unstable in all morphologies before the melting point and the Ag and Pd atoms at the nanocluster core diffuse to the cluster shell to form a mixed pseudo-spherical structure, which is more stable and has lower energy. The MD results also showed that the melting points of AgPd@Pt nanoclusters are dependent on the nanocluster morphology and obey the following trend: m-Dh > Oh > Dh > CO > Ih. It is also shown that the surface effect is the most important effect on the thermal stability of these nanoclusters.

中文翻译：

立方八面体，二十面体，十面体，八面体和Marks十面体的不同形态的AgPd @ Pt纳米颗粒：原子模拟的见解

在这项研究中，研究了具有不同形态的立方八面体（CO），二十面体（Ih），十面体（Dh），八面体（Oh）和Marks-十面体（m-Dh）的AgPd @ Pt三金属纳米团簇的热稳定性。使用分子动力学（MD）模拟。我们的结果表明，核@壳纳米结构在所有形态上都是不稳定的，直到熔点和纳米簇核上的Ag和Pd原子扩散到簇壳以形成混合的伪球形结构，该结构更稳定且能量更低。MD结果还表明，AgPd @ Pt纳米簇的熔点取决于纳米簇的形态，并遵循以下趋势：m-Dh> Oh> Dh> CO> Ih。还显示表面效应是对这些纳米团簇的热稳定性最重要的效应。

更新日期：2018-02-05

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