Recently, it has been reported that small Pt/Co bimetallic nanoclusters into hollow carbon spheres (HCS) show outstanding catalytic performances in deriving biomass fuels due to the small particle size and the homogeneous alloying. Thus, the knowledge about the thermal evolution and stability of the nanoclusters into the HCS has a great importance. We have simulated the heating process beyond the melting point for the bare and encapsulated Pt/Co clusters into the HCS with the different sizes of 55, 147, and 309. The different thermodynamic and structural properties of the nanoclusters have also been investigated in this work. Our results show that the nanoclusters are more stable into the HCS than the bare clusters. The melting points of the supported clusters are also higher than the unsupported clusters. The confined nanoclusters have also lower excess energy values than the bare clusters which means that the encapsulation of Pt/Co nanoclusters into the HCS is favorable. The structural investigations show that a core–shell structure cannot be observed for the different supported and unsupported clusters and the initial mixed structure of the different nanoclusters remains also at the melting points. To more investigate this claim, the radial chemical distribution function (RCDF) and radial distribution function (RDF) of the bare and encapsulated clusters have also been calculated and discussed. © 2018 Wiley Periodicals, Inc.

中文翻译：

---

中空碳纳米球中的 Pt-Co 纳米团簇

最近，据报道，由于粒径小和合金化均匀，将小 Pt/Co 双金属纳米团簇转化为空心碳球 (HCS) 在衍生生物质燃料方面表现出出色的催化性能。因此，关于纳米团簇向 HCS 的热演化和稳定性的知识具有重要意义。我们模拟了超过熔点的加热过程，将裸露和封装的 Pt/Co 团簇转化为具有 55、147 和 309 不同尺寸的 HCS。在这项工作中还研究了纳米团簇的不同热力学和结构特性. 我们的结果表明纳米团簇在 HCS 中比裸团簇更稳定。支持的簇的熔点也高于未支持的簇。受限的纳米团簇还具有比裸团簇更低的过剩能量值，这意味着 Pt/Co 纳米团簇封装到 HCS 中是有利的。结构研究表明，对于不同的支持和未支持的团簇，无法观察到核壳结构，并且不同纳米团簇的初始混合结构也保持在熔点。为了进一步研究这一说法，还计算和讨论了裸簇和封装簇的径向化学分布函数 (RCDF) 和径向分布函数 (RDF)。© 2018 Wiley Periodicals, Inc. 结构研究表明，对于不同的支持和未支持的团簇，无法观察到核壳结构，并且不同纳米团簇的初始混合结构也保持在熔点。为了进一步研究这一说法，还计算和讨论了裸簇和封装簇的径向化学分布函数 (RCDF) 和径向分布函数 (RDF)。© 2018 Wiley Periodicals, Inc. 结构研究表明，对于不同的支持和未支持的团簇，无法观察到核壳结构，并且不同纳米团簇的初始混合结构也保持在熔点。为了进一步研究这一说法，还计算和讨论了裸簇和封装簇的径向化学分布函数 (RCDF) 和径向分布函数 (RDF)。© 2018 Wiley Periodicals, Inc.