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 inNature Communications
© 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.
PublisherNature Publishing Group
Publication in research information system
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Related funder(s)Academy of Finland
Funding program(s)Research post as Academy Professor, AoF; Academy Programme, AoF; Research costs of Academy Professor, AoF
Additional information about fundingThis research has been supported by the Academy of Finland (grants 292352, 294217, 315549, 319208).
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