名师讲座
报告题目：Prospects and challenges for computer simulations of monolayer-protected metal clusters
报告时间：2023-10-05 09:00
报告人： Hannu Häkkinen 教授
University of Jyväskylä, Finland
报告地点：思明校区卢嘉锡楼202报告厅
转播地点：翔安校区能源材料大楼3号楼会议室5，漳州校区生化主楼307教室
报告摘要：
Monolayer-protected metal clusters (MPCs) are hybrid metal nanoparticles consisting of a metal core and a protecting layer of organic ligand molecules. They have a precise mass and chemical composition, and in many cases their structure is known to atomic precision. During the last decade, experimental and computational investigations of MPCs have burgeoned, yielding ample novel information about physical, chemical, catalytic, optical, biological and medical properties of these atomically defined nanomaterials. The often precise knowledge of the MPCs’ atomic structure creates an excellent starting point to use various atomistic simulation tools to understand their structure-property relations. However, MPCs can have complex interactions with their environments, which creates challenges to simulations due to needed length scales, time scales or the need to describe the complex chemical interactions properly on an equal footing. I will discuss challenges to model water-soluble noble metal MPCs that can be functionalized for biological imaging/sensing and drug-delivery applications, and propose possible pathways to consolidate current methods in future hybrid methodologies.
报告人简介：
Hannu Häkkinen is a Professor in the Departments of Physics and Chemistry at the University of Jyväskylä in Finland, where he leads the Computational Nanoscience group at Nanoscience Center. He was the Scientific Director of the Nanoscience Center for 2012-2017 and is currently the Vice Dean responsible for research, infrastructure and innovations in the Faculty of Mathematics and Science. His group investigates physical and chemical properties of various nanosystems using computational techniques based on density functional theory, dynamical simulations and artificial intelligence. Häkkinen is an international leader in the field of atomically precise, ligand-protected metal nanoclusters. His work has advanced understanding of the physical, chemical, catalytic and bio-compatible properties of nanoclusters and their self-assemblies, with potential applications in plasmonics, catalysis, biological imaging, sensing, and drug delivery. Häkkinen has authored close to 300 scientific papers which have drawn over 27000 citations (WoS h-index 75). He was listed as a “Highly Cited Researcher” by Clarivate Analytics in 2018. He has received several awards and recognitions for his research. He was selected as the Academy Professor by the Academy of Finland for 2016-2020 term. He was a visiting professor in Xiamen University, China, during 2017-2021.
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