Manoj Settem, Melisa M. Gianetti, Roberto Guerra, Nicola Manini, Riccardo Ferrando, Alberto Giacomello
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引用次数: 0
摘要
采用先进的金-石墨相互作用微观模型,对石墨烯和石墨上的金纳米团簇(大小可达 11 238 个原子)进行了系统研究,以探索它们的结构和能量分布。利用平行回火分子动力学,计算了整个温度范围内作为温度函数的结构分布。通过结构优化和 Wulff-Kaischew 构建相结合的方法确定了低能结构,然后利用这些低能结构探索能量分布。计算了碳晶格上几个金纳米团簇沿特定方向的势能面(PES),即能量与平移和旋转的函数关系。在势能面上确定了最小能量路径,表明涉及同时旋转和平移的路径障碍减少。Au233 在石墨上的扩散模拟表明,扩散机制与 PES 直接相关,并且簇钉住事件的信息已经存在于 PES 中。最后,对各种相互作用模型的比较强调了合理正确的 Au-C 相互作用的重要性,这对于研究能量景观和簇滑动至关重要。
Gold Clusters on Graphene/Graphite—Structure and Energy Landscape
Adopting an advanced microscopic model of the Au–graphite interaction, a systematic study of Au nanoclusters (up to sizes of 11 238 atoms) on graphene and on graphite is carried out to explore their structure and energy landscape. Using parallel tempering molecular dynamics, structural distribution as a function of temperature is calculated in the entire temperature range. Low-energy structures are identified through a combination of structural optimization and Wulff–Kaischew construction which are then used to explore the energy landscape. The potential energy surface (PES), which is energy as a function of translation and rotation, is calculated for a few Au nanoclusters along specific directions on carbon lattice. Minimum-energy pathways are identified on the PES indicating a reduced barrier for pathways involving simultaneous rotation and translation. Diffusion simulations of Au233 on graphite show that diffusion mechanism is directly related to the PES, and the information of the cluster pinning events is already present in the PES. Finally, a comparison of various interaction models highlights the importance of reasonably correct Au–C interactions which is crucial for studying the energy landscape and cluster sliding.
期刊介绍:
Small Science is a premium multidisciplinary open access journal dedicated to publishing impactful research from all areas of nanoscience and nanotechnology. It features interdisciplinary original research and focused review articles on relevant topics. The journal covers design, characterization, mechanism, technology, and application of micro-/nanoscale structures and systems in various fields including physics, chemistry, materials science, engineering, environmental science, life science, biology, and medicine. It welcomes innovative interdisciplinary research and its readership includes professionals from academia and industry in fields such as chemistry, physics, materials science, biology, engineering, and environmental and analytical science. Small Science is indexed and abstracted in CAS, DOAJ, Clarivate Analytics, ProQuest Central, Publicly Available Content Database, Science Database, SCOPUS, and Web of Science.