Prospects and challenges for computer simulations of monolayer-protected metal clusters
Malola, S., & Häkkinen, H. (2021). Prospects and challenges for computer simulations of monolayer-protected metal clusters. Nature Communications, 12, Article 2197. https://doi.org/10.1038/s41467-021-22545-x
Published in
Nature CommunicationsDate
2021Copyright
© The Author(s) 2021
Precise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computational work that has advanced understanding of how these clusters work in catalysis, how they interact with biological systems, and how they can make self-assembled, macroscopic materials. A growing challenge is to develop effective new simulation methods that take into account the cluster-environment interactions. These new hybrid methods are likely to contain components from electronic structure theory combined with machine learning algorithms for accelerated evaluations of atom-atom interactions.
Publisher
Nature Publishing GroupISSN Search the Publication Forum
2041-1723Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/66498571
Metadata
Show full item recordCollections
Related funder(s)
Research Council of FinlandFunding program(s)
Research post as Academy Professor, AoF; Academy Programme, AoF; Research costs of Academy Professor, AoFAdditional information about funding
This research has been supported by the Academy of Finland (grants 292352, 294217, 315549, 319208).License
Related items
Showing items with similar title or keywords.
-
Elucidating the Structures of Intermediate Fragments during Stepwise Dissociation of Monolayer‐Protected Silver Clusters
Chakraborty, Papri; Malola, Sami; Neumaier, Marco; Weis, Patrick; Häkkinen, Hannu; Kappes, Manfred M. (Wiley, 2023)Fragmentation dynamics of ligated coinage metal clusters reflects their structural and bonding properties. So far methodological challenges limited probing structures of the fragments. Herein, we resolve the geometric ... -
Towards atomically precise supported catalysts from monolayer‐protected clusters : the critical role of the support
Häkkinen, Hannu; Longo, Alessandro; de Boed, Ewoud; Mammen, Nisha; van der Linden, Marte; Honkala, Karoliina; de Jongh, Petra; Donoeva, Baira (Wiley-VCH Verlag, 2020)Controlling the size and uniformity of metal clusters with atomic precision is essential for fine‐tuning their catalytic properties, however for clusters deposited on supports such control is challenging. Here, by combining ... -
Electrocrystallization of Monolayer-Protected Gold Clusters : Opening the Door to Quality, Quantity, and New Structures
Antonello, S.; Dainese, T.; Pan, Fangfang; Rissanen, Kari; Maran, F. (American Chemical Society, 2017)Thiolate-protected metal clusters are materials of ever-growing importance in fundamental and applied research. Knowledge of their single-crystal X-ray structures has been instrumental to enable advanced molecular understanding ... -
Exploring the Atomic Structure of 1.8 nm Monolayer-Protected Gold Clusters with Aberration-Corrected STEM
Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J.; Lahtinen, Tanja; Salorinne, Kirsi; Häkkinen, Hannu; Palmer, Richard E. (Elsevier BV, 2017)Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing ... -
Synthesis, characterization, and reactivity of heavier group 13 and 14 metallylenes and metalloid clusters : small molecule activation and more
Vasko, Petra (University of Jyväskylä, 2015)