Nelli Diana, Dighero Edoardo, Ferrando Riccardo
Dipartimento di Fisica, Università di Genova, Via Dodecaneso 33, 16146 Genova, Italy.
Nanoscale. 2024 Oct 31;16(42):19775-19785. doi: 10.1039/d4nr03201b.
The coalescence of pure Pd and Pd-rich AuPd nanoparticles is studied by molecular dynamics simulations. The collision of icosahedral nanoparticles with face-centered-cubic truncated octahedral ones is considered. These structures are considered because they have been experimentally shown to be the most stable for AuPd nanoalloys and for pure Pd clusters. The final structures of the coalescence process are determined depending on the composition of the initial colliding units, which heavily influences the structure of the final outcome. The key mechanisms at the atomic level of coalescence processes are analysed, revealing the peculiar types of collective atomic rearrangements that enable the transformation of an icosahedron into a sequence of close packed planes and, conversely, the transformation of a series of close packed planes into icosahedral shells.
通过分子动力学模拟研究了纯钯和富钯金钯纳米颗粒的聚结过程。考虑了二十面体纳米颗粒与面心立方截角八面体纳米颗粒的碰撞。之所以考虑这些结构，是因为实验表明它们对于金钯纳米合金和纯钯团簇而言是最稳定的。聚结过程的最终结构取决于初始碰撞单元的组成，这对最终产物的结构有很大影响。分析了聚结过程在原子层面的关键机制，揭示了使二十面体转变为一系列密排面，以及相反地使一系列密排面转变为二十面体壳层的特殊类型的集体原子重排。
