Fernández Berta, de Lara-Castells María Pilar
Department of Physical Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
Institute of Fundamental Physics (AbinitSim Unit), Consejo Superior de Investigaciones Científicas (CSIC), E-28006 Madrid, Spain.
Phys Chem Chem Phys. 2022 Nov 18;24(44):26992-26997. doi: 10.1039/d2cp03537e.
Recent developments in new synthesis techniques have allowed the production of precise monodisperse metal clusters composed of a few atoms. These atomic metal clusters (AMCs) often feature a molecule-like electronic structure, which makes their physical and chemical properties particularly interesting in nanotechnology. Regarding potential applications, there is a major concern about the sintering of AMCs in nanoparticles due to the loss of their special properties. In this work, multireference theory is applied to demonstrate the formation of coupled AMC-AMC clusters in which the AMC partners maintain their 'identity' to a large extent in terms of their initial structures and atomic Mulliken charges, and their further oligomerization.
新合成技术的最新进展使得由少数原子组成的精确单分散金属簇得以制备。这些原子级金属簇（AMC）通常具有类似分子的电子结构，这使得它们的物理和化学性质在纳米技术中特别引人关注。关于潜在应用，由于AMC特殊性质的丧失，其在纳米颗粒中的烧结成为一个主要问题。在这项工作中，应用多参考理论来证明耦合的AMC-AMC簇的形成，其中AMC伙伴在很大程度上保持其初始结构和原子穆利肯电荷方面的“身份”，以及它们的进一步低聚。
