B1 Non-refereed journal articles
Prospects and challenges for computer simulations of monolayer-protected metal clusters (2021)
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
JYU authors or editors
Publication details
All authors or editors: Malola, Sami; Häkkinen, Hannu
Journal or series: Nature Communications
eISSN: 2041-1723
Publication year: 2021
Publication date: 13/04/2021
Volume: 12
Article number: 2197
Publisher: Nature Publishing Group
Publication country: United Kingdom
Publication language: English
DOI: https://doi.org/10.1038/s41467-021-22545-x
Publication open access: Openly available
Publication channel open access: Open Access channel
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/75113
Additional information: Comment.
Abstract
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.
Keywords: nanoparticles; clusters; computational science; simulation
Contributing organizations
Related projects
- Metalli-molekyyli-rajapintojen nanorakenteet (NaMeMolnt)
- Häkkinen, Hannu
- Academy of Finland
- Metalli-molekyyli-rajapintojen nanorakenteet (NaMeMoInt)
- Häkkinen, Hannu
- Academy of Finland
- Structure prediction of hybrid nanoparticles via artificial intelligence (HNP-AI)
- Häkkinen, Hannu
- Academy of Finland
- NANOSTRUCTURED METAL – MOLECULE INTERFACES
- Häkkinen, Hannu
- Academy of Finland
Ministry reporting: Yes
Reporting Year: 2021