Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate gold nanoclusters via ab initio molecular dynamics, in a range of sizes where a core-shell morphology is observed. We analyze their structure and dynamics using of state-of-the-art techniques, including unsupervised machine-learning nonlinear dimensionality reduction (sketch-map) for describing the similarities and differences among the range of sampled configurations. We find that, whereas the gold nanoclusters exhibit continuous structural rearrangement, they clearly show persistent motifs: a cationic core of one to five atoms is loosely bound to a shell which typically displays a substructure resulting from the competition between locally spherical vs planar fragments. Besides illuminating the properties of core-shell gold nanoclusters, the present study proposes a set of useful tools for understanding their nature in operando.
Nanoscale Structure and Energy Dissipation Behaviour of Tungsten Disulphide and Gold Nanoparticles and Nanoclusters Investigated by Advanced Microscopy Techniques
Ultrafast interband transitions in nanoporous gold metamaterial
Umeå University（于默奥大学）；CNR NANOTEC Institute of Nanotechnology（意大利国家研究委员会纳米技术研究所）；University of Salento（萨莱诺大学）；University of Rome Tor Vergata（罗马托尔维加塔大学）；Università di Modena e Reggio Emilia（摩德纳和雷焦艾米利亚大学）；Istituto Italiano di Tecnologia（意大利理工大学）
