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

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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

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